GENERAL INFO

Title: /EZE-GGPP isomer calculations Monocycle-Bicycle IRCf product: monocycle intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492358
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: -1298.96963106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8367 0.4173 2.1143 10.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3566 -110.7530 -128.6892 7.9176 4.2842 -0.9060

JOB |

Energies

Energy Value Units
SCF Done: -1298.96963106 Eh
Zero-point correction 0.537234 Eh
Thermal correction to Energy 0.566856 Eh
Thermal correction to Enthalpy 0.567801 Eh
Thermal correction to Gibbs Free Energy 0.470658 Eh
Sum of electronic and zero-point Energies -1298.432397 Eh
Sum of electronic and thermal Energies -1298.402775 Eh
Sum of electronic and thermal Enthalpies -1298.401830 Eh
Sum of electronic and thermal Free Energies -1298.498973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8367 0.4173 2.1143 10.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3566 -110.7530 -128.6892 7.9176 4.2842 -0.9060

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