GENERAL INFO

Title: /EEE-GGPP isomer calculations Monocycle-Bicycle TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492374
Program: Gaussian 16 ES64L-G16RevC.01
Author: Torrence, Ian
Formula: C20H37ClN
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.96695647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0398 -0.7979 4.0033 18.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7851 -117.0391 -126.7773 21.7461 -2.9293 -2.7787

JOB |

Energies

Energy Value Units
SCF Done: -1298.96695647 Eh
Zero-point correction 0.536911 Eh
Thermal correction to Energy 0.565835 Eh
Thermal correction to Enthalpy 0.566779 Eh
Thermal correction to Gibbs Free Energy 0.471381 Eh
Sum of electronic and zero-point Energies -1298.430046 Eh
Sum of electronic and thermal Energies -1298.401121 Eh
Sum of electronic and thermal Enthalpies -1298.400177 Eh
Sum of electronic and thermal Free Energies -1298.495576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0398 -0.7979 4.0033 18.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7851 -117.0391 -126.7773 21.7461 -2.9293 -2.7787

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