GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-84-lig 3n-tbuxphos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/844
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45P
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: -1471.03428122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 -0.2069 -0.3143 1.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6809 -193.8371 -193.7737 3.3167 -0.2143 0.4471

JOB |

Energies

Energy Value Units
SCF Done: -1471.03428122 Eh
Zero-point correction 0.650498 Eh
Thermal correction to Energy 0.686480 Eh
Thermal correction to Enthalpy 0.687424 Eh
Thermal correction to Gibbs Free Energy 0.585408 Eh
Sum of electronic and zero-point Energies -1470.383783 Eh
Sum of electronic and thermal Energies -1470.347801 Eh
Sum of electronic and thermal Enthalpies -1470.346857 Eh
Sum of electronic and thermal Free Energies -1470.448873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0137 -0.2069 -0.3143 1.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6808 -193.8370 -193.7737 3.3167 -0.2143 0.4471

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