GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Bicycle TS concerted
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492360
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: -1298.94779554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8876 -7.4648 0.0357 25.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8506 -106.4898 -129.1059 -54.3553 7.1069 3.2353

JOB |

Energies

Energy Value Units
SCF Done: -1298.94779554 Eh
Zero-point correction 0.531224 Eh
Thermal correction to Energy 0.561170 Eh
Thermal correction to Enthalpy 0.562114 Eh
Thermal correction to Gibbs Free Energy 0.462663 Eh
Sum of electronic and zero-point Energies -1298.416572 Eh
Sum of electronic and thermal Energies -1298.386625 Eh
Sum of electronic and thermal Enthalpies -1298.385681 Eh
Sum of electronic and thermal Free Energies -1298.485133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.8876 -7.4648 0.0357 25.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8506 -106.4898 -129.1059 -54.3553 7.1069 3.2353

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