GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-61-t3ob-2h2o/3x-tbubrettphos-61-t3ob-2h2o-opt 3x-tbubrettphos-61-t3ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.52861969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1105 3.4504 1.0040 7.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0095 -339.0471 -327.4181 1.0856 -1.8082 -7.7567

JOB |

Energies

Energy Value Units
SCF Done: -2692.52861969 Eh
Zero-point correction 0.962790 Eh
Thermal correction to Energy 1.025262 Eh
Thermal correction to Enthalpy 1.026206 Eh
Thermal correction to Gibbs Free Energy 0.870194 Eh
Sum of electronic and zero-point Energies -2691.565830 Eh
Sum of electronic and thermal Energies -2691.503358 Eh
Sum of electronic and thermal Enthalpies -2691.502413 Eh
Sum of electronic and thermal Free Energies -2691.658426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1106 3.4503 1.0040 7.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0094 -339.0469 -327.4181 1.0853 -1.8083 -7.7567

Report data Creative Commons License
This HTML file Creative Commons License