GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-opt 3l-phdavephos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4339
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.58144680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2144 1.2942 -2.2125 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9185 -261.2433 -275.1816 7.7137 -5.8847 1.1748

JOB |

Energies

Energy Value Units
SCF Done: -2315.58144680 Eh
Zero-point correction 0.638450 Eh
Thermal correction to Energy 0.683728 Eh
Thermal correction to Enthalpy 0.684673 Eh
Thermal correction to Gibbs Free Energy 0.557067 Eh
Sum of electronic and zero-point Energies -2314.942997 Eh
Sum of electronic and thermal Energies -2314.897718 Eh
Sum of electronic and thermal Enthalpies -2314.896774 Eh
Sum of electronic and thermal Free Energies -2315.024379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2144 1.2942 -2.2125 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9186 -261.2434 -275.1816 7.7136 -5.8847 1.1748

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