GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-01-rxt/3d-pcpt3-01-rxt-opt 3d-pcpt3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H38BO4PPd
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: -1768.00605050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -3.8067 1.9299 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5484 -208.8762 -206.9250 0.5123 -2.8039 -2.5734

JOB |

Energies

Energy Value Units
SCF Done: -1768.00605050 Eh
Zero-point correction 0.582216 Eh
Thermal correction to Energy 0.616316 Eh
Thermal correction to Enthalpy 0.617260 Eh
Thermal correction to Gibbs Free Energy 0.515755 Eh
Sum of electronic and zero-point Energies -1767.423835 Eh
Sum of electronic and thermal Energies -1767.389734 Eh
Sum of electronic and thermal Enthalpies -1767.388790 Eh
Sum of electronic and thermal Free Energies -1767.490296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -3.8066 1.9299 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5484 -208.8762 -206.9249 0.5123 -2.8040 -2.5735

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