GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-opt 3m_cyjohnphos_6cne17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5459
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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: -2515.32320892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7726 -5.4087 4.2332 8.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1975 -304.9525 -316.2004 -29.0738 13.9641 0.7115

JOB |

Energies

Energy Value Units
SCF Done: -2515.32320892 Eh
Zero-point correction 0.843778 Eh
Thermal correction to Energy 0.896421 Eh
Thermal correction to Enthalpy 0.897365 Eh
Thermal correction to Gibbs Free Energy 0.754473 Eh
Sum of electronic and zero-point Energies -2514.479431 Eh
Sum of electronic and thermal Energies -2514.426788 Eh
Sum of electronic and thermal Enthalpies -2514.425844 Eh
Sum of electronic and thermal Free Energies -2514.568736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7726 -5.4087 4.2332 8.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1967 -304.9522 -316.2000 -29.0735 13.9640 0.7114

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