GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-41-p1-boh3 9a-cbujohnphos-41-p1-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2132
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H57BO4P2Pd
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: -3071.33312335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3866 2.8443 -5.9715 7.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.5769 -361.0452 -371.1386 -0.3625 3.3701 7.6631

JOB |

Energies

Energy Value Units
SCF Done: -3071.33312335 Eh
Zero-point correction 0.934476 Eh
Thermal correction to Energy 0.991995 Eh
Thermal correction to Enthalpy 0.992939 Eh
Thermal correction to Gibbs Free Energy 0.842231 Eh
Sum of electronic and zero-point Energies -3070.398647 Eh
Sum of electronic and thermal Energies -3070.341129 Eh
Sum of electronic and thermal Enthalpies -3070.340185 Eh
Sum of electronic and thermal Free Energies -3070.490893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3866 2.8443 -5.9714 7.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.5767 -361.0447 -371.1382 -0.3628 3.3701 7.6633

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