GENERAL INFO

Title: /3g-sphos/3g-sphos-09-c3 3g-sphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1189
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H45O4PPd
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: -2165.67264240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4599 -1.3113 -1.3632 4.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7777 -263.7217 -266.4789 -7.8286 6.9666 -5.3882

JOB |

Energies

Energy Value Units
SCF Done: -2165.67264240 Eh
Zero-point correction 0.717569 Eh
Thermal correction to Energy 0.760001 Eh
Thermal correction to Enthalpy 0.760945 Eh
Thermal correction to Gibbs Free Energy 0.643360 Eh
Sum of electronic and zero-point Energies -2164.955074 Eh
Sum of electronic and thermal Energies -2164.912641 Eh
Sum of electronic and thermal Enthalpies -2164.911697 Eh
Sum of electronic and thermal Free Energies -2165.029282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4600 -1.3113 -1.3632 4.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7778 -263.7217 -266.4790 -7.8286 6.9667 -5.3882

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