GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Monocycle TS IRCf product: EEE-GGPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492369
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: -1298.96000703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7020 14.9367 -2.5996 25.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5412 -54.3306 -136.9194 -85.7665 -3.3528 -10.3175

JOB |

Energies

Energy Value Units
SCF Done: -1298.96000703 Eh
Zero-point correction 0.535951 Eh
Thermal correction to Energy 0.566876 Eh
Thermal correction to Enthalpy 0.567821 Eh
Thermal correction to Gibbs Free Energy 0.463813 Eh
Sum of electronic and zero-point Energies -1298.424056 Eh
Sum of electronic and thermal Energies -1298.393131 Eh
Sum of electronic and thermal Enthalpies -1298.392186 Eh
Sum of electronic and thermal Free Energies -1298.496194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.7020 14.9367 -2.5996 25.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5412 -54.3306 -136.9194 -85.7665 -3.3528 -10.3175

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