GENERAL INFO

Title: /PEtAm2Ph2_doublet PEtAm2Ph2_C2v_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452047
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C14H14N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -976.225601539 Eh

Energy Value Units
H12CC 119.70641311 Eh
C13CC 120.87325075 Eh
H13CC 119.20511454 Eh
C14CC 120.81596564 Eh
H14CC 120.56710271 Eh
C15CC 118.79948214 Eh
H15CC 119.92132011 Eh
C16CC 121.04233689 Eh
H16CC 119.11359776 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7568

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8003 0.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3330 -103.2995 -92.7271 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -976.225601539 Eh
Zero-point correction 0.292124 Eh
Thermal correction to Energy 0.304604 Eh
Thermal correction to Enthalpy 0.305548 Eh
Thermal correction to Gibbs Free Energy 0.250112 Eh
Sum of electronic and zero-point Energies -975.933478 Eh
Sum of electronic and thermal Energies -975.920998 Eh
Sum of electronic and thermal Enthalpies -975.920054 Eh
Sum of electronic and thermal Free Energies -975.975489 Eh

Energy Value Units
H12CC 119.70641311 Eh
C13CC 120.87325075 Eh
H13CC 119.20511454 Eh
C14CC 120.81596564 Eh
H14CC 120.56710271 Eh
C15CC 118.79948214 Eh
H15CC 119.92132011 Eh
C16CC 121.04233689 Eh
H16CC 119.11359776 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.8003 0.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3330 -103.2995 -92.7271 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -982.611620835 Eh

Energy Value Units
H12CC 120.08772506 Eh
C13CC 121.00669587 Eh
H13CC 119.02520421 Eh
C14CC 120.93444994 Eh
H14CC 120.67642805 Eh
C15CC 118.55040396 Eh
H15CC 120.04154354 Eh
C16CC 121.05734089 Eh
H16CC 118.73516242 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7924

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9049 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0325 -102.2326 -95.0518 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -982.611620835 Eh
Zero-point correction 0.272463 Eh
Thermal correction to Energy 0.284850 Eh
Thermal correction to Enthalpy 0.285794 Eh
Thermal correction to Gibbs Free Energy 0.230975 Eh
Sum of electronic and zero-point Energies -982.339158 Eh
Sum of electronic and thermal Energies -982.326771 Eh
Sum of electronic and thermal Enthalpies -982.325827 Eh
Sum of electronic and thermal Free Energies -982.380646 Eh

Energy Value Units
H12CC 120.08772506 Eh
C13CC 121.00669587 Eh
H13CC 119.02520421 Eh
C14CC 120.93444994 Eh
H14CC 120.67642805 Eh
C15CC 118.55040396 Eh
H15CC 120.04154354 Eh
C16CC 121.05734089 Eh
H16CC 118.73516242 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7924

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9049 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0325 -102.2326 -95.0518 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.912298312 Eh

Energy Value Units
H12CC 120.47168951 Eh
C13CC 120.77188554 Eh
H13CC 118.86212673 Eh
C14CC 121.10896331 Eh
H14CC 120.75260859 Eh
C15CC 118.40866717 Eh
H15CC 120.05668218 Eh
C16CC 121.17189869 Eh
H16CC 118.57611284 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7870

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9799 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2416 -100.2304 -95.0219 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.912298312 Eh
Zero-point correction 0.269829 Eh
Thermal correction to Energy 0.281885 Eh
Thermal correction to Enthalpy 0.282829 Eh
Thermal correction to Gibbs Free Energy 0.229492 Eh
Sum of electronic and zero-point Energies -987.642469 Eh
Sum of electronic and thermal Energies -987.630413 Eh
Sum of electronic and thermal Enthalpies -987.629469 Eh
Sum of electronic and thermal Free Energies -987.682806 Eh

Energy Value Units
H12CC 120.47168951 Eh
C13CC 120.77188554 Eh
H13CC 118.86212673 Eh
C14CC 121.10896331 Eh
H14CC 120.75260859 Eh
C15CC 118.40866717 Eh
H15CC 120.05668218 Eh
C16CC 121.17189869 Eh
H16CC 118.57611284 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7870

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9799 1.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2416 -100.2304 -95.0219 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.931705479 Eh

Energy Value Units
H12CC 120.54004758 Eh
C13CC 120.77515409 Eh
H13CC 118.858072 Eh
C14CC 121.11665473 Eh
H14CC 120.75981927 Eh
C15CC 118.39652851 Eh
H15CC 120.06111055 Eh
C16CC 121.15997263 Eh
H16CC 118.5156955 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7925

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1239 2.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4378 -103.3440 -96.8343 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -987.931705477 Eh
Zero-point correction 0.269504 Eh
Thermal correction to Energy 0.282482 Eh
Thermal correction to Enthalpy 0.283427 Eh
Thermal correction to Gibbs Free Energy 0.226936 Eh
Sum of electronic and zero-point Energies -987.662201 Eh
Sum of electronic and thermal Energies -987.649223 Eh
Sum of electronic and thermal Enthalpies -987.648279 Eh
Sum of electronic and thermal Free Energies -987.704770 Eh

Energy Value Units
H12CC 120.54004758 Eh
C13CC 120.77515409 Eh
H13CC 118.858072 Eh
C14CC 121.11665473 Eh
H14CC 120.75981927 Eh
C15CC 118.39652851 Eh
H15CC 120.06111055 Eh
C16CC 121.15997263 Eh
H16CC 118.5156955 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7925

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1239 2.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4378 -103.3440 -96.8343 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.755364375 Eh

Energy Value Units
H12CC 120.09537122 Eh
C13CC 120.69108571 Eh
H13CC 118.95447728 Eh
C14CC 120.96051949 Eh
H14CC 120.61524825 Eh
C15CC 118.70487176 Eh
H15CC 120.10486251 Eh
C16CC 121.04986845 Eh
H16CC 118.9076314 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7543

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1234 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7014 -101.6655 -94.7093 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.755364375 Eh
Zero-point correction 0.251552 Eh
Thermal correction to Energy 0.264480 Eh
Thermal correction to Enthalpy 0.265424 Eh
Thermal correction to Gibbs Free Energy 0.210839 Eh
Sum of electronic and zero-point Energies -992.503812 Eh
Sum of electronic and thermal Energies -992.490885 Eh
Sum of electronic and thermal Enthalpies -992.489941 Eh
Sum of electronic and thermal Free Energies -992.544526 Eh

Energy Value Units
H12CC 120.09537122 Eh
C13CC 120.69108571 Eh
H13CC 118.95447728 Eh
C14CC 120.96051949 Eh
H14CC 120.61524825 Eh
C15CC 118.70487176 Eh
H15CC 120.10486251 Eh
C16CC 121.04986845 Eh
H16CC 118.9076314 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.1234 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7014 -101.6654 -94.7093 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.780446197 Eh

Energy Value Units
H12CC 120.17840304 Eh
C13CC 120.70041444 Eh
H13CC 118.94241845 Eh
C14CC 120.96918959 Eh
H14CC 120.62906831 Eh
C15CC 118.68059668 Eh
H15CC 120.11033991 Eh
C16CC 121.04329357 Eh
H16CC 118.80172722 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7545

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2115 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9622 -105.1986 -97.0387 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -992.780446198 Eh
Zero-point correction 0.251233 Eh
Thermal correction to Energy 0.265069 Eh
Thermal correction to Enthalpy 0.266013 Eh
Thermal correction to Gibbs Free Energy 0.207936 Eh
Sum of electronic and zero-point Energies -992.529213 Eh
Sum of electronic and thermal Energies -992.515377 Eh
Sum of electronic and thermal Enthalpies -992.514433 Eh
Sum of electronic and thermal Free Energies -992.572510 Eh

Energy Value Units
H12CC 120.17840304 Eh
C13CC 120.70041444 Eh
H13CC 118.94241845 Eh
C14CC 120.96918959 Eh
H14CC 120.62906831 Eh
C15CC 118.68059668 Eh
H15CC 120.11033991 Eh
C16CC 121.04329357 Eh
H16CC 118.80172722 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2115 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9622 -105.1986 -97.0387 0.0000 0.0000 0.0000

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