GENERAL INFO

Title: /3o-davephos/3o-davephos-09-c3/3o-davephos-09-c3-opt 3o-davephos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4137
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: -2070.73983025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4519 3.0752 -2.4823 5.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3968 -260.2062 -269.9799 -5.2336 -0.6921 4.7095

JOB |

Energies

Energy Value Units
SCF Done: -2070.73983025 Eh
Zero-point correction 0.724693 Eh
Thermal correction to Energy 0.766354 Eh
Thermal correction to Enthalpy 0.767298 Eh
Thermal correction to Gibbs Free Energy 0.650891 Eh
Sum of electronic and zero-point Energies -2070.015137 Eh
Sum of electronic and thermal Energies -2069.973476 Eh
Sum of electronic and thermal Enthalpies -2069.972532 Eh
Sum of electronic and thermal Free Energies -2070.088939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4519 3.0752 -2.4823 5.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3970 -260.2062 -269.9800 -5.2337 -0.6920 4.7095

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