GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-08-c3-boh3/3m-cyjohnphos-08-c3-boh3-opt 3m-cyjohnphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4301
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.09931381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 3.2850 -0.5733 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0040 -262.0096 -267.8045 -0.6380 -10.4118 -2.3544

JOB |

Energies

Energy Value Units
SCF Done: -2189.09931381 Eh
Zero-point correction 0.703941 Eh
Thermal correction to Energy 0.746564 Eh
Thermal correction to Enthalpy 0.747508 Eh
Thermal correction to Gibbs Free Energy 0.628632 Eh
Sum of electronic and zero-point Energies -2188.395373 Eh
Sum of electronic and thermal Energies -2188.352750 Eh
Sum of electronic and thermal Enthalpies -2188.351806 Eh
Sum of electronic and thermal Free Energies -2188.470682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 3.2851 -0.5733 3.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0037 -262.0097 -267.8045 -0.6380 -10.4117 -2.3545

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