GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-opt 3m_cyjohnphos_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5411
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: -2461.24748254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7141 -2.1508 4.8460 7.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5979 -303.3736 -302.4719 16.4943 -6.3732 -2.6967

JOB |

Energies

Energy Value Units
SCF Done: -2461.24748254 Eh
Zero-point correction 0.852993 Eh
Thermal correction to Energy 0.902655 Eh
Thermal correction to Enthalpy 0.903599 Eh
Thermal correction to Gibbs Free Energy 0.771337 Eh
Sum of electronic and zero-point Energies -2460.394490 Eh
Sum of electronic and thermal Energies -2460.344827 Eh
Sum of electronic and thermal Enthalpies -2460.343883 Eh
Sum of electronic and thermal Free Energies -2460.476145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7141 -2.1508 4.8461 7.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.5979 -303.3738 -302.4722 16.4942 -6.3736 -2.6970

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