GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451989
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -1052.15659195 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8894 0.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2396 -62.7453 -72.4251 6.6574 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1052.15659195 Eh
Zero-point correction 0.193620 Eh
Thermal correction to Energy 0.205038 Eh
Thermal correction to Enthalpy 0.205982 Eh
Thermal correction to Gibbs Free Energy 0.156403 Eh
Sum of electronic and zero-point Energies -1051.962972 Eh
Sum of electronic and thermal Energies -1051.951554 Eh
Sum of electronic and thermal Enthalpies -1051.950610 Eh
Sum of electronic and thermal Free Energies -1052.000188 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8894 0.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2396 -62.7453 -72.4251 6.6574 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.68731156 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9332 0.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3623 -71.3910 -75.8502 8.9356 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.68731156 Eh
Zero-point correction 0.197912 Eh
Thermal correction to Energy 0.208034 Eh
Thermal correction to Enthalpy 0.208979 Eh
Thermal correction to Gibbs Free Energy 0.162173 Eh
Sum of electronic and zero-point Energies -1057.489400 Eh
Sum of electronic and thermal Energies -1057.479277 Eh
Sum of electronic and thermal Enthalpies -1057.478333 Eh
Sum of electronic and thermal Free Energies -1057.525139 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9332 0.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3623 -71.3910 -75.8502 8.9356 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1057.70323755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8271 0.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2276 -72.8201 -76.7458 -8.9177 0.0000 0.0000

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