GENERAL INFO

Title: /EZE-GGPP isomer calculations Monocycle-Bicycle IRCr product: bicyclic intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492359
Program: Gaussian 16 ES64L-G16RevC.01
Author: Torrence, Ian
Formula: C20H37ClN
Calculation type: Geometry optimization Minimum
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: -1298.98573042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7978 -7.1152 -1.0118 8.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6424 -115.3198 -127.7696 22.8299 -2.9592 8.7835

JOB |

Energies

Energy Value Units
SCF Done: -1298.98573042 Eh
Zero-point correction 0.540042 Eh
Thermal correction to Energy 0.568287 Eh
Thermal correction to Enthalpy 0.569231 Eh
Thermal correction to Gibbs Free Energy 0.477441 Eh
Sum of electronic and zero-point Energies -1298.445688 Eh
Sum of electronic and thermal Energies -1298.417443 Eh
Sum of electronic and thermal Enthalpies -1298.416499 Eh
Sum of electronic and thermal Free Energies -1298.508289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7978 -7.1152 -1.0118 8.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6424 -115.3198 -127.7696 22.8299 -2.9592 8.7835

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