GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-00-lpdoh2 3l-tbumephos-00-lpdoh2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2340
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H62O4P2Pd2
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: -2873.12131193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.2581 0.0127 0.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2890 -336.1150 -351.0055 -0.4033 -13.5667 -0.3655

JOB |

Energies

Energy Value Units
SCF Done: -2873.12131193 Eh
Zero-point correction 0.925055 Eh
Thermal correction to Energy 0.984279 Eh
Thermal correction to Enthalpy 0.985223 Eh
Thermal correction to Gibbs Free Energy 0.836967 Eh
Sum of electronic and zero-point Energies -2872.196257 Eh
Sum of electronic and thermal Energies -2872.137033 Eh
Sum of electronic and thermal Enthalpies -2872.136089 Eh
Sum of electronic and thermal Free Energies -2872.284345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.2581 0.0127 0.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2888 -336.1149 -351.0054 -0.4034 -13.5667 -0.3655

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