GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-01-rxt 9f-pcpr3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/418
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.50933816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9491 1.4068 -0.6814 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7842 -174.2506 -168.9602 0.2807 -1.3626 -2.9201

JOB |

Energies

Energy Value Units
SCF Done: -1532.50933816 Eh
Zero-point correction 0.409130 Eh
Thermal correction to Energy 0.437551 Eh
Thermal correction to Enthalpy 0.438495 Eh
Thermal correction to Gibbs Free Energy 0.348823 Eh
Sum of electronic and zero-point Energies -1532.100208 Eh
Sum of electronic and thermal Energies -1532.071787 Eh
Sum of electronic and thermal Enthalpies -1532.070843 Eh
Sum of electronic and thermal Free Energies -1532.160515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9491 1.4068 -0.6814 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7842 -174.2507 -168.9602 0.2806 -1.3625 -2.9200

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