GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-42-p1 9f-pcpr3-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/370
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H38OP2Pd
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: -1972.81213618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 5.4200 -0.8596 6.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1840 -221.4159 -213.5207 -2.3068 -0.2001 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -1972.81213618 Eh
Zero-point correction 0.572850 Eh
Thermal correction to Energy 0.608893 Eh
Thermal correction to Enthalpy 0.609837 Eh
Thermal correction to Gibbs Free Energy 0.504003 Eh
Sum of electronic and zero-point Energies -1972.239286 Eh
Sum of electronic and thermal Energies -1972.203243 Eh
Sum of electronic and thermal Enthalpies -1972.202299 Eh
Sum of electronic and thermal Free Energies -1972.308133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8346 5.4200 -0.8596 6.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1834 -221.4158 -213.5207 -2.3068 -0.2001 0.3117

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