GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451992
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 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: -1061.35133909 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9796 0.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1773 -70.7281 -75.1864 -8.1043 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.35133909 Eh
Zero-point correction 0.183485 Eh
Thermal correction to Energy 0.194336 Eh
Thermal correction to Enthalpy 0.195280 Eh
Thermal correction to Gibbs Free Energy 0.147012 Eh
Sum of electronic and zero-point Energies -1061.167855 Eh
Sum of electronic and thermal Energies -1061.157003 Eh
Sum of electronic and thermal Enthalpies -1061.156059 Eh
Sum of electronic and thermal Free Energies -1061.204327 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9796 0.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1773 -70.7281 -75.1864 -8.1043 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.12567506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.7918 1.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4275 -70.0095 -70.5477 -6.3663 0.0000 0.0000

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