GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Monocycle TS1 IRCf product: monocyclic intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492365
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: -1298.96736287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5868 -3.0177 0.7150 15.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1758 -122.3870 -132.6972 24.6315 5.8419 0.0478

JOB |

Energies

Energy Value Units
SCF Done: -1298.96736287 Eh
Zero-point correction 0.536852 Eh
Thermal correction to Energy 0.566704 Eh
Thermal correction to Enthalpy 0.567648 Eh
Thermal correction to Gibbs Free Energy 0.468611 Eh
Sum of electronic and zero-point Energies -1298.430511 Eh
Sum of electronic and thermal Energies -1298.400659 Eh
Sum of electronic and thermal Enthalpies -1298.399715 Eh
Sum of electronic and thermal Free Energies -1298.498752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5868 -3.0177 0.7150 15.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1757 -122.3870 -132.6973 24.6315 5.8419 0.0478

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