GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome03-c1/3m-cyjohnphos-6ome03-c1-opt 3m_cyjohnphos_6ome03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5449
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO5PPd
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: -2227.05326896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0678 2.6810 -5.9491 6.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0550 -263.5631 -261.8431 -4.9864 17.8809 -6.1805

JOB |

Energies

Energy Value Units
SCF Done: -2227.05326896 Eh
Zero-point correction 0.709543 Eh
Thermal correction to Energy 0.752989 Eh
Thermal correction to Enthalpy 0.753933 Eh
Thermal correction to Gibbs Free Energy 0.635189 Eh
Sum of electronic and zero-point Energies -2226.343726 Eh
Sum of electronic and thermal Energies -2226.300280 Eh
Sum of electronic and thermal Enthalpies -2226.299336 Eh
Sum of electronic and thermal Free Energies -2226.418079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0678 2.6810 -5.9491 6.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0550 -263.5632 -261.8431 -4.9866 17.8810 -6.1807

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