GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-01-rxt/3l-phdavephos-01-rxt-opt 3l-phdavephos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4369
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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: -2239.26227301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1215 -2.1734 2.1080 5.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2217 -259.4786 -263.6764 1.5502 -1.2009 1.6231

JOB |

Energies

Energy Value Units
SCF Done: -2239.26227301 Eh
Zero-point correction 0.614675 Eh
Thermal correction to Energy 0.656436 Eh
Thermal correction to Enthalpy 0.657380 Eh
Thermal correction to Gibbs Free Energy 0.540961 Eh
Sum of electronic and zero-point Energies -2238.647598 Eh
Sum of electronic and thermal Energies -2238.605837 Eh
Sum of electronic and thermal Enthalpies -2238.604893 Eh
Sum of electronic and thermal Free Energies -2238.721312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1216 -2.1735 2.1079 5.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2220 -259.4788 -263.6767 1.5501 -1.2008 1.6231

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