GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-45-p1-h2o 9f-pcpr3-45-p1-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/365
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H40O2P2Pd
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: -2049.11468599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9185 5.0975 -3.7902 7.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5724 -222.9991 -230.6969 -0.7503 -1.7813 2.3127

JOB |

Energies

Energy Value Units
SCF Done: -2049.11468599 Eh
Zero-point correction 0.597466 Eh
Thermal correction to Energy 0.636140 Eh
Thermal correction to Enthalpy 0.637084 Eh
Thermal correction to Gibbs Free Energy 0.526460 Eh
Sum of electronic and zero-point Energies -2048.517220 Eh
Sum of electronic and thermal Energies -2048.478546 Eh
Sum of electronic and thermal Enthalpies -2048.477602 Eh
Sum of electronic and thermal Free Energies -2048.588226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9185 5.0976 -3.7903 7.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5722 -222.9991 -230.6970 -0.7503 -1.7814 2.3127

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