GENERAL INFO

Title: /2d-potol3/2d-potol3-21-t4 2d-potol3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1999
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: -1816.90326526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8117 -2.2717 -1.9126 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6705 -209.5161 -224.9446 3.7196 5.7145 -4.3693

JOB |

Energies

Energy Value Units
SCF Done: -1816.90326526 Eh
Zero-point correction 0.520191 Eh
Thermal correction to Energy 0.555290 Eh
Thermal correction to Enthalpy 0.556234 Eh
Thermal correction to Gibbs Free Energy 0.452844 Eh
Sum of electronic and zero-point Energies -1816.383074 Eh
Sum of electronic and thermal Energies -1816.347975 Eh
Sum of electronic and thermal Enthalpies -1816.347031 Eh
Sum of electronic and thermal Free Energies -1816.450421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8117 -2.2716 -1.9126 3.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6708 -209.5163 -224.9447 3.7196 5.7144 -4.3693

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