GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-65-t4ob/3x-tbubrettphos-65-t4ob-opt 3x-tbubrettphos-65-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3449
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: -2539.92072044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3562 -0.7929 1.1635 6.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9373 -301.2088 -324.4685 5.3182 3.7114 -4.4864

JOB |

Energies

Energy Value Units
SCF Done: -2539.92072044 Eh
Zero-point correction 0.913144 Eh
Thermal correction to Energy 0.971117 Eh
Thermal correction to Enthalpy 0.972061 Eh
Thermal correction to Gibbs Free Energy 0.823928 Eh
Sum of electronic and zero-point Energies -2539.007576 Eh
Sum of electronic and thermal Energies -2538.949604 Eh
Sum of electronic and thermal Enthalpies -2538.948660 Eh
Sum of electronic and thermal Free Energies -2539.096792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3562 -0.7929 1.1635 6.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9374 -301.2088 -324.4685 5.3181 3.7113 -4.4865

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