GENERAL INFO

Title: /EEE-GGPP isomer calculations Monocycle-Bicycle TS IRCf product: bicycle intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492375
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: -1298.98643800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6912 -3.6348 1.2196 8.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6978 -113.2349 -135.7775 8.6116 -10.9890 1.6451

JOB |

Energies

Energy Value Units
SCF Done: -1298.98643800 Eh
Zero-point correction 0.540141 Eh
Thermal correction to Energy 0.568388 Eh
Thermal correction to Enthalpy 0.569333 Eh
Thermal correction to Gibbs Free Energy 0.477690 Eh
Sum of electronic and zero-point Energies -1298.446297 Eh
Sum of electronic and thermal Energies -1298.418050 Eh
Sum of electronic and thermal Enthalpies -1298.417105 Eh
Sum of electronic and thermal Free Energies -1298.508748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6912 -3.6348 1.2196 8.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6978 -113.2349 -135.7775 8.6116 -10.9890 1.6451

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