GENERAL INFO

Title: /EZE-GGPP isomer calculations Monocycle-Bicycle TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492357
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: -1298.96956999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9573 -0.3498 2.2947 10.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7179 -110.3131 -128.2106 9.4658 3.9653 -0.9740

JOB |

Energies

Energy Value Units
SCF Done: -1298.96956999 Eh
Zero-point correction 0.537113 Eh
Thermal correction to Energy 0.565894 Eh
Thermal correction to Enthalpy 0.566838 Eh
Thermal correction to Gibbs Free Energy 0.472405 Eh
Sum of electronic and zero-point Energies -1298.432457 Eh
Sum of electronic and thermal Energies -1298.403676 Eh
Sum of electronic and thermal Enthalpies -1298.402732 Eh
Sum of electronic and thermal Free Energies -1298.497165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9573 -0.3498 2.2947 10.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7179 -110.3131 -128.2106 9.4658 3.9653 -0.9740

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