GENERAL INFO

Title: /9g-pet3/9g-pet3-45-p1-h2o 9g-pet3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/305
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1821.09434586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7800 3.6264 -5.3440 7.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5347 -193.4919 -199.7595 1.3449 2.1280 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -1821.09434586 Eh
Zero-point correction 0.562077 Eh
Thermal correction to Energy 0.599236 Eh
Thermal correction to Enthalpy 0.600180 Eh
Thermal correction to Gibbs Free Energy 0.493576 Eh
Sum of electronic and zero-point Energies -1820.532269 Eh
Sum of electronic and thermal Energies -1820.495110 Eh
Sum of electronic and thermal Enthalpies -1820.494166 Eh
Sum of electronic and thermal Free Energies -1820.600770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7800 3.6264 -5.3440 7.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5346 -193.4920 -199.7596 1.3449 2.1279 -0.7593

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