GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_2_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451977
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 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: -1057.66064047 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.8947 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0352 -69.5128 -78.8224 -1.4845 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.197083 Eh
Thermal correction to Energy 0.207739 Eh
Thermal correction to Enthalpy 0.208683 Eh
Thermal correction to Gibbs Free Energy 0.158833 Eh
Sum of electronic and zero-point Energies -1057.463557 Eh
Sum of electronic and thermal Energies -1057.452902 Eh
Sum of electronic and thermal Enthalpies -1057.451958 Eh
Sum of electronic and thermal Free Energies -1057.501808 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.8947 4.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0352 -69.5128 -78.8224 -1.4845 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.31841769 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4262 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1016 -70.0099 -76.3784 -1.2396 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.31841769 Eh
Zero-point correction 0.182896 Eh
Thermal correction to Energy 0.193967 Eh
Thermal correction to Enthalpy 0.194912 Eh
Thermal correction to Gibbs Free Energy 0.145371 Eh
Sum of electronic and zero-point Energies -1061.135522 Eh
Sum of electronic and thermal Energies -1061.124450 Eh
Sum of electronic and thermal Enthalpies -1061.123506 Eh
Sum of electronic and thermal Free Energies -1061.173047 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4262 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1016 -70.0099 -76.3784 -1.2396 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.33917273 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4176 4.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5075 -70.8918 -78.1468 -1.3094 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.182061 Eh
Thermal correction to Energy 0.193388 Eh
Thermal correction to Enthalpy 0.194332 Eh
Thermal correction to Gibbs Free Energy 0.143890 Eh
Sum of electronic and zero-point Energies -1061.157112 Eh
Sum of electronic and thermal Energies -1061.145785 Eh
Sum of electronic and thermal Enthalpies -1061.144841 Eh
Sum of electronic and thermal Free Energies -1061.195282 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.4176 4.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5075 -70.8918 -78.1468 -1.3094 0.0000 0.0000

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