GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-60-t3rh 3n-tbuxphos-60-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2285
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.29222288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 1.6883 0.9632 3.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3128 -303.0182 -296.9067 -5.1052 -0.2934 1.3551

JOB |

Energies

Energy Value Units
SCF Done: -2311.29222288 Eh
Zero-point correction 0.849529 Eh
Thermal correction to Energy 0.902577 Eh
Thermal correction to Enthalpy 0.903521 Eh
Thermal correction to Gibbs Free Energy 0.765617 Eh
Sum of electronic and zero-point Energies -2310.442694 Eh
Sum of electronic and thermal Energies -2310.389646 Eh
Sum of electronic and thermal Enthalpies -2310.388702 Eh
Sum of electronic and thermal Free Energies -2310.526606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 1.6883 0.9632 3.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3127 -303.0181 -296.9067 -5.1052 -0.2933 1.3552

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