GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-opt 3d-pcpt3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4959
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H38BO4PPd
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: -1767.99600061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -5.7181 -3.8795 6.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0842 -215.7292 -208.5732 -3.0933 -3.8499 -9.9167

JOB |

Energies

Energy Value Units
SCF Done: -1767.99600061 Eh
Zero-point correction 0.581345 Eh
Thermal correction to Energy 0.615797 Eh
Thermal correction to Enthalpy 0.616742 Eh
Thermal correction to Gibbs Free Energy 0.516446 Eh
Sum of electronic and zero-point Energies -1767.414656 Eh
Sum of electronic and thermal Energies -1767.380203 Eh
Sum of electronic and thermal Enthalpies -1767.379259 Eh
Sum of electronic and thermal Free Energies -1767.479555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2169 -5.7181 -3.8795 6.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0842 -215.7291 -208.5731 -3.0933 -3.8499 -9.9167

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