GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-15-t2 3b-phjohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1445
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: -2105.55913615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6293 -0.0097 3.4133 4.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1851 -248.8352 -241.1686 0.3138 -3.8331 2.1647

JOB |

Energies

Energy Value Units
SCF Done: -2105.55913615 Eh
Zero-point correction 0.543137 Eh
Thermal correction to Energy 0.582007 Eh
Thermal correction to Enthalpy 0.582951 Eh
Thermal correction to Gibbs Free Energy 0.468373 Eh
Sum of electronic and zero-point Energies -2105.015999 Eh
Sum of electronic and thermal Energies -2104.977129 Eh
Sum of electronic and thermal Enthalpies -2104.976185 Eh
Sum of electronic and thermal Free Energies -2105.090763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6293 -0.0097 3.4132 4.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1847 -248.8351 -241.1686 0.3139 -3.8331 2.1646

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