GENERAL INFO

Title: /3o-davephos/3o-davephos-06-c2-h2o/3o-davephos-06-c2-h2o-opt 3o-davephos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4143
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.80821998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 -5.5477 -2.7899 6.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0027 -287.2805 -283.7099 5.2475 5.0775 -1.9084

JOB |

Energies

Energy Value Units
SCF Done: -2322.80821998 Eh
Zero-point correction 0.776797 Eh
Thermal correction to Energy 0.823082 Eh
Thermal correction to Enthalpy 0.824026 Eh
Thermal correction to Gibbs Free Energy 0.698852 Eh
Sum of electronic and zero-point Energies -2322.031423 Eh
Sum of electronic and thermal Energies -2321.985138 Eh
Sum of electronic and thermal Enthalpies -2321.984194 Eh
Sum of electronic and thermal Free Energies -2322.109368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 -5.5477 -2.7899 6.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0023 -287.2805 -283.7097 5.2475 5.0774 -1.9083

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