GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Monocycle TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492368
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: -1298.94845539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1995 8.4970 -0.4150 22.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7419 -90.2099 -133.3599 -59.6358 -12.1059 -1.9052

JOB |

Energies

Energy Value Units
SCF Done: -1298.94845539 Eh
Zero-point correction 0.531121 Eh
Thermal correction to Energy 0.561202 Eh
Thermal correction to Enthalpy 0.562147 Eh
Thermal correction to Gibbs Free Energy 0.462399 Eh
Sum of electronic and zero-point Energies -1298.417334 Eh
Sum of electronic and thermal Energies -1298.387253 Eh
Sum of electronic and thermal Enthalpies -1298.386309 Eh
Sum of electronic and thermal Free Energies -1298.486057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1995 8.4970 -0.4150 22.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7419 -90.2099 -133.3599 -59.6358 -12.1059 -1.9052

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