GENERAL INFO

Title: /3f-davephos/3f-davephos-05-c2 3f-davephos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2478
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.49592194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6079 -3.9324 1.8649 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1600 -277.6608 -280.7199 0.8839 9.4626 4.4006

JOB |

Energies

Energy Value Units
SCF Done: -2246.49592194 Eh
Zero-point correction 0.750288 Eh
Thermal correction to Energy 0.795029 Eh
Thermal correction to Enthalpy 0.795973 Eh
Thermal correction to Gibbs Free Energy 0.672650 Eh
Sum of electronic and zero-point Energies -2245.745634 Eh
Sum of electronic and thermal Energies -2245.700893 Eh
Sum of electronic and thermal Enthalpies -2245.699949 Eh
Sum of electronic and thermal Free Energies -2245.823272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6079 -3.9324 1.8649 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1599 -277.6608 -280.7199 0.8839 9.4625 4.4007

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