GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-opt 3m_cyjohnphos_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5409
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: -2461.23761884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8772 0.3800 2.7517 5.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.3347 -283.7328 -314.2432 -7.4678 0.5677 1.4232

JOB |

Energies

Energy Value Units
SCF Done: -2461.23761884 Eh
Zero-point correction 0.852229 Eh
Thermal correction to Energy 0.901525 Eh
Thermal correction to Enthalpy 0.902469 Eh
Thermal correction to Gibbs Free Energy 0.771157 Eh
Sum of electronic and zero-point Energies -2460.385390 Eh
Sum of electronic and thermal Energies -2460.336094 Eh
Sum of electronic and thermal Enthalpies -2460.335150 Eh
Sum of electronic and thermal Free Energies -2460.466461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8772 0.3800 2.7517 5.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-321.3347 -283.7327 -314.2429 -7.4679 0.5677 1.4232

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