GENERAL INFO

Title: small_basis_COD_COD_twistboat_gecp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C8H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -312.045740768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 0.0898 0.0238 0.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2717 -48.7686 -49.2964 -1.3000 -2.0507 1.5820

JOB |

Energies

Energy Value Units
SCF Done: -312.045740768 Eh
Zero-point correction 0.181108 Eh
Thermal correction to Energy 0.188475 Eh
Thermal correction to Enthalpy 0.189419 Eh
Thermal correction to Gibbs Free Energy 0.149705 Eh
Sum of electronic and zero-point Energies -311.864633 Eh
Sum of electronic and thermal Energies -311.857266 Eh
Sum of electronic and thermal Enthalpies -311.856322 Eh
Sum of electronic and thermal Free Energies -311.896035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0724 0.0898 0.0238 0.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2717 -48.7686 -49.2964 -1.3000 -2.0507 1.5820

Report data Creative Commons License
This HTML file Creative Commons License