GENERAL INFO

Title: /EEE-GGPP isomer calculations GGPP-Bicycle TS IRCf product: bicycle intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492372
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: -1298.98436811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7204 -6.6043 1.2827 10.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5680 -102.1699 -137.2414 20.2511 -9.5752 3.6825

JOB |

Energies

Energy Value Units
SCF Done: -1298.98436811 Eh
Zero-point correction 0.540315 Eh
Thermal correction to Energy 0.568457 Eh
Thermal correction to Enthalpy 0.569401 Eh
Thermal correction to Gibbs Free Energy 0.478098 Eh
Sum of electronic and zero-point Energies -1298.444053 Eh
Sum of electronic and thermal Energies -1298.415911 Eh
Sum of electronic and thermal Enthalpies -1298.414967 Eh
Sum of electronic and thermal Free Energies -1298.506270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7204 -6.6043 1.2827 10.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5680 -102.1699 -137.2414 20.2511 -9.5752 3.6825

Report data Creative Commons License
This HTML file Creative Commons License