GENERAL INFO

Title: /3b-potol3/3b-potol3-09-c3/3b-potol3-09-c3-opt 3b-potol3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5069
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H31O2PPd
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: -1816.92189498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 4.2074 -2.9448 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4252 -221.5948 -211.9055 2.2828 -1.4022 8.5891

JOB |

Energies

Energy Value Units
SCF Done: -1816.92189498 Eh
Zero-point correction 0.520114 Eh
Thermal correction to Energy 0.555046 Eh
Thermal correction to Enthalpy 0.555990 Eh
Thermal correction to Gibbs Free Energy 0.453486 Eh
Sum of electronic and zero-point Energies -1816.401781 Eh
Sum of electronic and thermal Energies -1816.366849 Eh
Sum of electronic and thermal Enthalpies -1816.365904 Eh
Sum of electronic and thermal Free Energies -1816.468409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 4.2074 -2.9448 5.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4251 -221.5949 -211.9054 2.2827 -1.4023 8.5891

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