GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee02-ts-ecrxt-ec1/3t-tbujohnphos-6omee02-ts-ecrxt-ec1-opt 3t_tbujohnphos_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5261
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H50BO5PPd
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: -2306.65457412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1296 -1.3042 3.3883 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8595 -291.7169 -282.5552 -13.0667 5.3635 2.9722

JOB |

Energies

Energy Value Units
SCF Done: -2306.65457412 Eh
Zero-point correction 0.776952 Eh
Thermal correction to Energy 0.825324 Eh
Thermal correction to Enthalpy 0.826268 Eh
Thermal correction to Gibbs Free Energy 0.699637 Eh
Sum of electronic and zero-point Energies -2305.877622 Eh
Sum of electronic and thermal Energies -2305.829250 Eh
Sum of electronic and thermal Enthalpies -2305.828306 Eh
Sum of electronic and thermal Free Energies -2305.954937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1296 -1.3042 3.3882 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8596 -291.7168 -282.5551 -13.0667 5.3635 2.9722

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