GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-43-t3-lig 9e-pcbu3-43-t3-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2106
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H52O2P2Pd
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: -2284.49224595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 4.3292 -3.2063 5.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6699 -262.5628 -268.7174 6.0409 -3.3084 3.4863

JOB |

Energies

Energy Value Units
SCF Done: -2284.49224595 Eh
Zero-point correction 0.767066 Eh
Thermal correction to Energy 0.812108 Eh
Thermal correction to Enthalpy 0.813052 Eh
Thermal correction to Gibbs Free Energy 0.685148 Eh
Sum of electronic and zero-point Energies -2283.725180 Eh
Sum of electronic and thermal Energies -2283.680138 Eh
Sum of electronic and thermal Enthalpies -2283.679194 Eh
Sum of electronic and thermal Free Energies -2283.807098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 4.3293 -3.2063 5.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6696 -262.5629 -268.7174 6.0409 -3.3084 3.4863

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