GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-opt 3m_cyjohnphos_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5387
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: -2461.25158057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 2.7540 -4.6058 5.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4653 -305.6766 -312.3217 16.8684 -3.3694 6.8416

JOB |

Energies

Energy Value Units
SCF Done: -2461.25158057 Eh
Zero-point correction 0.852210 Eh
Thermal correction to Energy 0.903000 Eh
Thermal correction to Enthalpy 0.903944 Eh
Thermal correction to Gibbs Free Energy 0.766086 Eh
Sum of electronic and zero-point Energies -2460.399371 Eh
Sum of electronic and thermal Energies -2460.348580 Eh
Sum of electronic and thermal Enthalpies -2460.347636 Eh
Sum of electronic and thermal Free Energies -2460.485494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 2.7540 -4.6058 5.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.4653 -305.6766 -312.3217 16.8684 -3.3695 6.8415

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