GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-13-t1 9f-pcpr3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/394
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: -1532.50654304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 2.2659 -0.8589 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8026 -172.5690 -171.4727 2.2507 1.8154 4.5660

JOB |

Energies

Energy Value Units
SCF Done: -1532.50654304 Eh
Zero-point correction 0.408327 Eh
Thermal correction to Energy 0.437045 Eh
Thermal correction to Enthalpy 0.437989 Eh
Thermal correction to Gibbs Free Energy 0.349175 Eh
Sum of electronic and zero-point Energies -1532.098216 Eh
Sum of electronic and thermal Energies -1532.069498 Eh
Sum of electronic and thermal Enthalpies -1532.068554 Eh
Sum of electronic and thermal Free Energies -1532.157368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9701 2.2659 -0.8588 3.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8026 -172.5690 -171.4727 2.2506 1.8153 4.5660

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