GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee15-ts-et1-et2/3m-cyjohnphos-6omee15-ts-et1-et2-opt 3m_cyjohnphos_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5389
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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: -2461.23360330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 -1.7204 2.5402 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8449 -297.8543 -307.3453 -12.0078 1.6186 -1.6034

JOB |

Energies

Energy Value Units
SCF Done: -2461.23360330 Eh
Zero-point correction 0.851360 Eh
Thermal correction to Energy 0.901235 Eh
Thermal correction to Enthalpy 0.902179 Eh
Thermal correction to Gibbs Free Energy 0.767343 Eh
Sum of electronic and zero-point Energies -2460.382243 Eh
Sum of electronic and thermal Energies -2460.332369 Eh
Sum of electronic and thermal Enthalpies -2460.331425 Eh
Sum of electronic and thermal Free Energies -2460.466260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 -1.7205 2.5402 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8444 -297.8541 -307.3451 -12.0079 1.6185 -1.6033

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