GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-42-p1 2f-pcpt3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2599
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H62OP2Pd
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: -2443.78685946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6127 -4.7553 0.3353 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2443 -302.0878 -295.4467 0.3787 -0.9061 1.1026

JOB |

Energies

Energy Value Units
SCF Done: -2443.78685946 Eh
Zero-point correction 0.919132 Eh
Thermal correction to Energy 0.966838 Eh
Thermal correction to Enthalpy 0.967782 Eh
Thermal correction to Gibbs Free Energy 0.836271 Eh
Sum of electronic and zero-point Energies -2442.867728 Eh
Sum of electronic and thermal Energies -2442.820022 Eh
Sum of electronic and thermal Enthalpies -2442.819077 Eh
Sum of electronic and thermal Free Energies -2442.950588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6127 -4.7553 0.3353 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2442 -302.0877 -295.4467 0.3786 -0.9060 1.1026

Report data Creative Commons License
This HTML file Creative Commons License