GENERAL INFO

Title: /3o-davephos/3o-davephos-19-t3/3o-davephos-19-t3-opt 3o-davephos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4117
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46NO2PPd
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: -2070.71615001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0162 2.5862 0.6616 4.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4416 -258.7867 -267.9635 0.1137 -2.4771 -0.9247

JOB |

Energies

Energy Value Units
SCF Done: -2070.71615001 Eh
Zero-point correction 0.724704 Eh
Thermal correction to Energy 0.766671 Eh
Thermal correction to Enthalpy 0.767615 Eh
Thermal correction to Gibbs Free Energy 0.650097 Eh
Sum of electronic and zero-point Energies -2069.991446 Eh
Sum of electronic and thermal Energies -2069.949479 Eh
Sum of electronic and thermal Enthalpies -2069.948535 Eh
Sum of electronic and thermal Free Energies -2070.066053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0161 2.5862 0.6615 4.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4422 -258.7867 -267.9634 0.1137 -2.4771 -0.9247

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