GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Bicycle TS IRCr product: EEE-GGPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492373
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: -1298.96090279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2720 10.2949 -1.9001 27.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
8.1658 -95.5701 -135.5435 93.7871 -11.4519 -8.2852

JOB |

Energies

Energy Value Units
SCF Done: -1298.96090279 Eh
Zero-point correction 0.536147 Eh
Thermal correction to Energy 0.566983 Eh
Thermal correction to Enthalpy 0.567928 Eh
Thermal correction to Gibbs Free Energy 0.464253 Eh
Sum of electronic and zero-point Energies -1298.424756 Eh
Sum of electronic and thermal Energies -1298.393919 Eh
Sum of electronic and thermal Enthalpies -1298.392975 Eh
Sum of electronic and thermal Free Energies -1298.496650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.2720 10.2949 -1.9001 27.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
8.1658 -95.5701 -135.5435 93.7871 -11.4519 -8.2852

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