GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-01-rxt 3l-tbumephos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/988
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
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: -1997.41494976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4811 -1.7047 2.1312 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9323 -235.3176 -243.6435 2.8334 7.2270 -4.5643

JOB |

Energies

Energy Value Units
SCF Done: -1997.41494976 Eh
Zero-point correction 0.630506 Eh
Thermal correction to Energy 0.671547 Eh
Thermal correction to Enthalpy 0.672491 Eh
Thermal correction to Gibbs Free Energy 0.559321 Eh
Sum of electronic and zero-point Energies -1996.784443 Eh
Sum of electronic and thermal Energies -1996.743403 Eh
Sum of electronic and thermal Enthalpies -1996.742459 Eh
Sum of electronic and thermal Free Energies -1996.855628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4811 -1.7047 2.1313 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.9324 -235.3177 -243.6436 2.8334 7.2270 -4.5643

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