GENERAL INFO

Title: /9g-pet3/9g-pet3-40-ts-t2-p1 9g-pet3-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H41BO4P2Pd
Calculation type: Geometry optimization TS
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: -1996.78733296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3190 1.8290 -2.9123 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9931 -208.3548 -210.5389 2.1221 -1.9196 5.9095

JOB |

Energies

Energy Value Units
SCF Done: -1996.78733296 Eh
Zero-point correction 0.584214 Eh
Thermal correction to Energy 0.624612 Eh
Thermal correction to Enthalpy 0.625557 Eh
Thermal correction to Gibbs Free Energy 0.510244 Eh
Sum of electronic and zero-point Energies -1996.203119 Eh
Sum of electronic and thermal Energies -1996.162720 Eh
Sum of electronic and thermal Enthalpies -1996.161776 Eh
Sum of electronic and thermal Free Energies -1996.277089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3190 1.8290 -2.9123 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9930 -208.3548 -210.5389 2.1221 -1.9196 5.9096

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