GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Monocycle TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492366
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: -1298.95517621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 -7.9289 -0.3897 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5456 -90.9758 -130.2375 2.3408 6.9168 0.2355

JOB |

Energies

Energy Value Units
SCF Done: -1298.95517621 Eh
Zero-point correction 0.532571 Eh
Thermal correction to Energy 0.562264 Eh
Thermal correction to Enthalpy 0.563208 Eh
Thermal correction to Gibbs Free Energy 0.468940 Eh
Sum of electronic and zero-point Energies -1298.422605 Eh
Sum of electronic and thermal Energies -1298.392913 Eh
Sum of electronic and thermal Enthalpies -1298.391968 Eh
Sum of electronic and thermal Free Energies -1298.486237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 -7.9289 -0.3897 7.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5456 -90.9758 -130.2375 2.3408 6.9168 0.2355

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