GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-opt 3m_cyjohnphos_6ome21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5413
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O3PPd
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: -2051.32820736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 -1.6526 0.9199 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2587 -241.8014 -263.9370 9.6073 -3.1536 -11.9578

JOB |

Energies

Energy Value Units
SCF Done: -2051.32820736 Eh
Zero-point correction 0.684944 Eh
Thermal correction to Energy 0.725454 Eh
Thermal correction to Enthalpy 0.726398 Eh
Thermal correction to Gibbs Free Energy 0.611098 Eh
Sum of electronic and zero-point Energies -2050.643263 Eh
Sum of electronic and thermal Energies -2050.602754 Eh
Sum of electronic and thermal Enthalpies -2050.601810 Eh
Sum of electronic and thermal Free Energies -2050.717109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5993 -1.6525 0.9199 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2587 -241.8012 -263.9370 9.6072 -3.1538 -11.9578

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