GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Monocycle TS IRCr product: monocycle intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492370
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: -1298.96710263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4949 -1.0569 3.7186 18.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5761 -112.0206 -127.8581 18.4106 -0.4052 -3.4993

JOB |

Energies

Energy Value Units
SCF Done: -1298.96710263 Eh
Zero-point correction 0.536891 Eh
Thermal correction to Energy 0.566735 Eh
Thermal correction to Enthalpy 0.567679 Eh
Thermal correction to Gibbs Free Energy 0.468453 Eh
Sum of electronic and zero-point Energies -1298.430212 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 -1298.498650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4949 -1.0569 3.7186 18.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5761 -112.0206 -127.8581 18.4105 -0.4052 -3.4993

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