GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-00-lpdoh2 9c-etjohnphos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/584
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42O4P2Pd2
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: -2480.80854978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 -0.1629 -0.4910 0.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4927 -275.1368 -280.4127 3.7074 -14.1919 -9.1851

JOB |

Energies

Energy Value Units
SCF Done: -2480.80854978 Eh
Zero-point correction 0.651804 Eh
Thermal correction to Energy 0.698460 Eh
Thermal correction to Enthalpy 0.699404 Eh
Thermal correction to Gibbs Free Energy 0.571466 Eh
Sum of electronic and zero-point Energies -2480.156746 Eh
Sum of electronic and thermal Energies -2480.110090 Eh
Sum of electronic and thermal Enthalpies -2480.109146 Eh
Sum of electronic and thermal Free Energies -2480.237083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 -0.1629 -0.4909 0.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4929 -275.1367 -280.4127 3.7075 -14.1919 -9.1851

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