GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Bicycle TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492371
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: -1298.94949126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5337 -4.5630 -1.6741 23.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6537 -115.9433 -132.7599 60.2291 10.4242 6.7084

JOB |

Energies

Energy Value Units
SCF Done: -1298.94949126 Eh
Zero-point correction 0.531161 Eh
Thermal correction to Energy 0.561154 Eh
Thermal correction to Enthalpy 0.562098 Eh
Thermal correction to Gibbs Free Energy 0.462673 Eh
Sum of electronic and zero-point Energies -1298.418330 Eh
Sum of electronic and thermal Energies -1298.388337 Eh
Sum of electronic and thermal Enthalpies -1298.387393 Eh
Sum of electronic and thermal Free Energies -1298.486818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5337 -4.5630 -1.6741 23.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6537 -115.9433 -132.7599 60.2291 10.4242 6.7084

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