GENERAL INFO

Title: /3e-pcy3/3e-pcy3-97-ts-hc4-lpd0/3e-pcy3-97-ts-hc4-lpd0-opt 3e-pcy3-97-ts-hc4-lpd0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4781
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H47PPd
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: -1942.53743663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4943 2.5823 0.5820 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9490 -260.7025 -251.8028 0.5192 -2.1080 -2.2293

JOB |

Energies

Energy Value Units
SCF Done: -1942.53743663 Eh
Zero-point correction 0.736729 Eh
Thermal correction to Energy 0.774565 Eh
Thermal correction to Enthalpy 0.775509 Eh
Thermal correction to Gibbs Free Energy 0.665111 Eh
Sum of electronic and zero-point Energies -1941.800707 Eh
Sum of electronic and thermal Energies -1941.762871 Eh
Sum of electronic and thermal Enthalpies -1941.761927 Eh
Sum of electronic and thermal Free Energies -1941.872326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4944 2.5824 0.5820 4.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9493 -260.7026 -251.8028 0.5192 -2.1079 -2.2292

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