GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-03-c1 9a-cbujohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/683
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.73679572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2817 -6.1743 0.7327 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5384 -241.7471 -224.1403 3.5236 -6.5448 2.9679

JOB |

Energies

Energy Value Units
SCF Done: -1955.73679572 Eh
Zero-point correction 0.563716 Eh
Thermal correction to Energy 0.600356 Eh
Thermal correction to Enthalpy 0.601300 Eh
Thermal correction to Gibbs Free Energy 0.497119 Eh
Sum of electronic and zero-point Energies -1955.173080 Eh
Sum of electronic and thermal Energies -1955.136440 Eh
Sum of electronic and thermal Enthalpies -1955.135495 Eh
Sum of electronic and thermal Free Energies -1955.239676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2817 -6.1743 0.7326 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5384 -241.7470 -224.1403 3.5236 -6.5448 2.9679

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