GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne18-ts-et2-et3/3e-pcy3-6cne18-ts-et2-et3-opt 3e_pcy3_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5755
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H55BNO5PPd
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: -2288.28386258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8857 -1.5816 3.7853 7.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.3221 -277.4635 -286.6665 7.7888 -17.1115 -0.1247

JOB |

Energies

Energy Value Units
SCF Done: -2288.28386258 Eh
Zero-point correction 0.831661 Eh
Thermal correction to Energy 0.880411 Eh
Thermal correction to Enthalpy 0.881355 Eh
Thermal correction to Gibbs Free Energy 0.747284 Eh
Sum of electronic and zero-point Energies -2287.452202 Eh
Sum of electronic and thermal Energies -2287.403451 Eh
Sum of electronic and thermal Enthalpies -2287.402507 Eh
Sum of electronic and thermal Free Energies -2287.536579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8857 -1.5817 3.7853 7.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.3211 -277.4635 -286.6664 7.7889 -17.1114 -0.1247

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