GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-15-t2/3x-tbubrettphos-15-t2-opt 3x-tbubrettphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3497
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: -2539.91607527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3881 3.4825 2.1903 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0629 -314.4546 -326.8249 0.3535 -3.5807 -8.0651

JOB |

Energies

Energy Value Units
SCF Done: -2539.91607527 Eh
Zero-point correction 0.912314 Eh
Thermal correction to Energy 0.970273 Eh
Thermal correction to Enthalpy 0.971217 Eh
Thermal correction to Gibbs Free Energy 0.824082 Eh
Sum of electronic and zero-point Energies -2539.003762 Eh
Sum of electronic and thermal Energies -2538.945803 Eh
Sum of electronic and thermal Enthalpies -2538.944858 Eh
Sum of electronic and thermal Free Energies -2539.091993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3881 3.4824 2.1903 6.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0626 -314.4545 -326.8249 0.3538 -3.5808 -8.0651

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