GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-74-t5ob-rh/3x-tbubrettphos-74-t5ob-rh-opt 3x-tbubrettphos-74-t5ob-rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3431
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.92223017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8472 0.9221 -0.1211 5.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3189 -308.4720 -329.4749 5.0760 3.3446 -6.2500

JOB |

Energies

Energy Value Units
SCF Done: -2539.92223017 Eh
Zero-point correction 0.912989 Eh
Thermal correction to Energy 0.971014 Eh
Thermal correction to Enthalpy 0.971958 Eh
Thermal correction to Gibbs Free Energy 0.822095 Eh
Sum of electronic and zero-point Energies -2539.009241 Eh
Sum of electronic and thermal Energies -2538.951216 Eh
Sum of electronic and thermal Enthalpies -2538.950272 Eh
Sum of electronic and thermal Free Energies -2539.100135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8472 0.9222 -0.1212 5.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.3186 -308.4718 -329.4748 5.0757 3.3450 -6.2501

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