GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome02-ts-rxt-c1/3t-tbujohnphos-6ome02-ts-rxt-c1-opt 3t_tbujohnphos_6ome02_ts_rxt_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5303
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO5PPd
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: -2072.46631022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0096 2.9388 -3.0462 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8956 -246.2152 -225.8921 4.8430 0.6082 13.4948

JOB |

Energies

Energy Value Units
SCF Done: -2072.46631022 Eh
Zero-point correction 0.633520 Eh
Thermal correction to Energy 0.675549 Eh
Thermal correction to Enthalpy 0.676493 Eh
Thermal correction to Gibbs Free Energy 0.561672 Eh
Sum of electronic and zero-point Energies -2071.832791 Eh
Sum of electronic and thermal Energies -2071.790762 Eh
Sum of electronic and thermal Enthalpies -2071.789817 Eh
Sum of electronic and thermal Free Energies -2071.904638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0096 2.9388 -3.0462 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8956 -246.2152 -225.8921 4.8431 0.6081 13.4948

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