GENERAL INFO

Title: /Cyclohexa-1,3-diene cyclohexa-1,3-diene_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432550
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C6H8
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -233.303158496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.5018 0.0000 1.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9800 -31.7624 -38.9877 1.1903 0.0010 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -233.303158496 Eh
Zero-point correction 0.119928 Eh
Thermal correction to Energy 0.124620 Eh
Thermal correction to Enthalpy 0.125564 Eh
Thermal correction to Gibbs Free Energy 0.092064 Eh
Sum of electronic and zero-point Energies -233.183230 Eh
Sum of electronic and thermal Energies -233.178538 Eh
Sum of electronic and thermal Enthalpies -233.177594 Eh
Sum of electronic and thermal Free Energies -233.211094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.5018 0.0000 1.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9800 -31.7624 -38.9877 1.1903 0.0010 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License