GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-opt 3k-phjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H30BO4PPd
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: -2105.59431661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9124 5.0936 -1.3071 7.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1929 -253.4606 -245.4048 -13.3551 5.6714 4.6718

JOB |

Energies

Energy Value Units
SCF Done: -2105.59431661 Eh
Zero-point correction 0.544783 Eh
Thermal correction to Energy 0.582780 Eh
Thermal correction to Enthalpy 0.583724 Eh
Thermal correction to Gibbs Free Energy 0.473431 Eh
Sum of electronic and zero-point Energies -2105.049534 Eh
Sum of electronic and thermal Energies -2105.011537 Eh
Sum of electronic and thermal Enthalpies -2105.010593 Eh
Sum of electronic and thermal Free Energies -2105.120886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9124 5.0936 -1.3071 7.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1926 -253.4604 -245.4048 -13.3551 5.6714 4.6718

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