GENERAL INFO

Title: /EEE-GGPP isomer calculations Monocycle-Bicycle TS IRCr product: monocycle intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492376
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: -1298.96710261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4982 -1.0566 3.7190 18.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5520 -112.0275 -127.8617 18.3823 -0.4079 -3.4951

JOB |

Energies

Energy Value Units
SCF Done: -1298.96710261 Eh
Zero-point correction 0.536889 Eh
Thermal correction to Energy 0.566735 Eh
Thermal correction to Enthalpy 0.567679 Eh
Thermal correction to Gibbs Free Energy 0.468446 Eh
Sum of electronic and zero-point Energies -1298.430213 Eh
Sum of electronic and thermal Energies -1298.400367 Eh
Sum of electronic and thermal Enthalpies -1298.399423 Eh
Sum of electronic and thermal Free Energies -1298.498657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4982 -1.0566 3.7190 18.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5520 -112.0275 -127.8617 18.3823 -0.4079 -3.4951

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