GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Monocycle TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492363
Program: Gaussian 16 ES64L-G16RevC.01
Author: Torrence, Ian
Formula: C20H37ClN
Calculation type: Geometry optimization TS
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: -1298.94891301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7152 -2.4250 2.3733 28.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
18.4938 -125.2013 -136.9955 34.4017 5.9701 -1.7249

JOB |

Energies

Energy Value Units
SCF Done: -1298.94891301 Eh
Zero-point correction 0.531148 Eh
Thermal correction to Energy 0.561225 Eh
Thermal correction to Enthalpy 0.562169 Eh
Thermal correction to Gibbs Free Energy 0.461827 Eh
Sum of electronic and zero-point Energies -1298.417765 Eh
Sum of electronic and thermal Energies -1298.387688 Eh
Sum of electronic and thermal Enthalpies -1298.386744 Eh
Sum of electronic and thermal Free Energies -1298.487086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7152 -2.4250 2.3733 28.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
18.4938 -125.2013 -136.9955 34.4017 5.9701 -1.7249

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