GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-60-t3rh 3o-tbubrettphos-60-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2244
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: -2539.91336129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0287 4.5330 -0.4942 7.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7474 -319.4496 -328.5325 -3.1607 3.7073 10.1633

JOB |

Energies

Energy Value Units
SCF Done: -2539.91336129 Eh
Zero-point correction 0.913037 Eh
Thermal correction to Energy 0.970973 Eh
Thermal correction to Enthalpy 0.971917 Eh
Thermal correction to Gibbs Free Energy 0.824649 Eh
Sum of electronic and zero-point Energies -2539.000324 Eh
Sum of electronic and thermal Energies -2538.942389 Eh
Sum of electronic and thermal Enthalpies -2538.941444 Eh
Sum of electronic and thermal Free Energies -2539.088712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0287 4.5330 -0.4942 7.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.7473 -319.4496 -328.5325 -3.1607 3.7073 10.1633

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