GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-04-ts-c1-c2/3h-ptbu3-04-ts-c1-c2-opt 3h-ptbu3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4659
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.84213136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 -5.0013 -2.2090 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6946 -200.4263 -192.0919 -2.9005 1.1102 -6.8682

JOB |

Energies

Energy Value Units
SCF Done: -1653.84213136 Eh
Zero-point correction 0.553844 Eh
Thermal correction to Energy 0.589004 Eh
Thermal correction to Enthalpy 0.589948 Eh
Thermal correction to Gibbs Free Energy 0.492314 Eh
Sum of electronic and zero-point Energies -1653.288287 Eh
Sum of electronic and thermal Energies -1653.253127 Eh
Sum of electronic and thermal Enthalpies -1653.252183 Eh
Sum of electronic and thermal Free Energies -1653.349818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 -5.0012 -2.2091 5.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6945 -200.4262 -192.0919 -2.9005 1.1101 -6.8682

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