GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Monocycle TS2 IRCf product: monocyclic intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492367
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: -1298.96963100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8370 0.4165 2.1101 10.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3594 -110.7438 -128.6898 7.9252 4.2886 -0.9152

JOB |

Energies

Energy Value Units
SCF Done: -1298.96963100 Eh
Zero-point correction 0.537235 Eh
Thermal correction to Energy 0.566857 Eh
Thermal correction to Enthalpy 0.567801 Eh
Thermal correction to Gibbs Free Energy 0.470664 Eh
Sum of electronic and zero-point Energies -1298.432396 Eh
Sum of electronic and thermal Energies -1298.402774 Eh
Sum of electronic and thermal Enthalpies -1298.401830 Eh
Sum of electronic and thermal Free Energies -1298.498967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8370 0.4165 2.1101 10.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3594 -110.7438 -128.6898 7.9252 4.2886 -0.9152

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