GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-opt 3m_cyjohnphos_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5465
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2439.02013765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0928 7.0026 -1.8272 7.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7776 -357.8298 -300.0327 11.5404 4.5469 -3.8094

JOB |

Energies

Energy Value Units
SCF Done: -2439.02013765 Eh
Zero-point correction 0.819720 Eh
Thermal correction to Energy 0.868909 Eh
Thermal correction to Enthalpy 0.869853 Eh
Thermal correction to Gibbs Free Energy 0.738167 Eh
Sum of electronic and zero-point Energies -2438.200417 Eh
Sum of electronic and thermal Energies -2438.151229 Eh
Sum of electronic and thermal Enthalpies -2438.150284 Eh
Sum of electronic and thermal Free Energies -2438.281971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0927 7.0027 -1.8272 7.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7777 -357.8301 -300.0328 11.5405 4.5471 -3.8093

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