GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee12-etrxt/3m-cyjohnphos-6omee12-etrxt-opt 3m_cyjohnphos_6omee12_etrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5395
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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: -2461.25327930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4204 0.9096 0.0360 4.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4285 -308.1875 -296.2593 -0.7430 -12.4824 -10.1490

JOB |

Energies

Energy Value Units
SCF Done: -2461.25327930 Eh
Zero-point correction 0.853176 Eh
Thermal correction to Energy 0.903010 Eh
Thermal correction to Enthalpy 0.903954 Eh
Thermal correction to Gibbs Free Energy 0.769426 Eh
Sum of electronic and zero-point Energies -2460.400103 Eh
Sum of electronic and thermal Energies -2460.350269 Eh
Sum of electronic and thermal Enthalpies -2460.349325 Eh
Sum of electronic and thermal Free Energies -2460.483854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4204 0.9096 0.0360 4.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.4285 -308.1874 -296.2592 -0.7431 -12.4823 -10.1490

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