GENERAL INFO

Title: /EZE-GGPP isomer calculations GGPP-Bicycle IRCf product: EZE-GGPP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492361
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: -1298.95889742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.2459 -10.8641 -2.9101 32.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6719 -98.6908 -131.2402 -82.8487 -12.3561 10.7286

JOB |

Energies

Energy Value Units
SCF Done: -1298.95889742 Eh
Zero-point correction 0.536284 Eh
Thermal correction to Energy 0.567046 Eh
Thermal correction to Enthalpy 0.567990 Eh
Thermal correction to Gibbs Free Energy 0.464378 Eh
Sum of electronic and zero-point Energies -1298.422613 Eh
Sum of electronic and thermal Energies -1298.391851 Eh
Sum of electronic and thermal Enthalpies -1298.390907 Eh
Sum of electronic and thermal Free Energies -1298.494519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.2459 -10.8641 -2.9101 32.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
6.6719 -98.6908 -131.2402 -82.8487 -12.3560 10.7286

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