GENERAL INFO

Title: /3e-cymephos/3e-cymephos-10-ts-c3-c4 3e-cymephos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1267
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O2PPd
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: -1976.22093910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0852 -1.6015 3.6902 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5236 -248.6653 -255.7669 -2.1644 -3.4179 3.7438

JOB |

Energies

Energy Value Units
SCF Done: -1976.22093910 Eh
Zero-point correction 0.675879 Eh
Thermal correction to Energy 0.714561 Eh
Thermal correction to Enthalpy 0.715505 Eh
Thermal correction to Gibbs Free Energy 0.606489 Eh
Sum of electronic and zero-point Energies -1975.545060 Eh
Sum of electronic and thermal Energies -1975.506378 Eh
Sum of electronic and thermal Enthalpies -1975.505434 Eh
Sum of electronic and thermal Free Energies -1975.614451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0852 -1.6015 3.6902 4.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5237 -248.6654 -255.7670 -2.1643 -3.4179 3.7438

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