GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee14-et1/3m-cyjohnphos-6omee14-et1-opt 3m_cyjohnphos_6omee14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5391
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: -2461.25779680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9436 -0.0286 -2.9909 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.7612 -280.4611 -306.1677 5.7495 4.5672 5.4117

JOB |

Energies

Energy Value Units
SCF Done: -2461.25779680 Eh
Zero-point correction 0.852620 Eh
Thermal correction to Energy 0.902522 Eh
Thermal correction to Enthalpy 0.903466 Eh
Thermal correction to Gibbs Free Energy 0.770444 Eh
Sum of electronic and zero-point Energies -2460.405177 Eh
Sum of electronic and thermal Energies -2460.355275 Eh
Sum of electronic and thermal Enthalpies -2460.354330 Eh
Sum of electronic and thermal Free Energies -2460.487353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9436 -0.0286 -2.9910 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.7612 -280.4610 -306.1677 5.7495 4.5672 5.4118

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