GENERAL INFO

Title: /3b-potol3/3b-potol3-11-c4/3b-potol3-11-c4-opt 3b-potol3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5065
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: -1816.89538992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 -6.5626 1.9227 6.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6127 -236.0537 -213.7403 -2.4198 7.7223 9.7686

JOB |

Energies

Energy Value Units
SCF Done: -1816.89538992 Eh
Zero-point correction 0.521510 Eh
Thermal correction to Energy 0.555961 Eh
Thermal correction to Enthalpy 0.556905 Eh
Thermal correction to Gibbs Free Energy 0.457456 Eh
Sum of electronic and zero-point Energies -1816.373880 Eh
Sum of electronic and thermal Energies -1816.339429 Eh
Sum of electronic and thermal Enthalpies -1816.338485 Eh
Sum of electronic and thermal Free Energies -1816.437934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 -6.5627 1.9227 6.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6128 -236.0537 -213.7403 -2.4198 7.7222 9.7686

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