GENERAL INFO

Title: D18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67360
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H16
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -543.126844221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3827 -1.2503 -0.5064 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6145 -76.9758 -82.9324 -2.5758 2.7781 1.4502

JOB |

Energies

Energy Value Units
SCF Done: -543.126844221 Eh
Zero-point correction 0.260618 Eh
Thermal correction to Energy 0.273037 Eh
Thermal correction to Enthalpy 0.273981 Eh
Thermal correction to Gibbs Free Energy 0.222393 Eh
Sum of electronic and zero-point Energies -542.866226 Eh
Sum of electronic and thermal Energies -542.853807 Eh
Sum of electronic and thermal Enthalpies -542.852863 Eh
Sum of electronic and thermal Free Energies -542.904451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3827 -1.2503 -0.5064 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6145 -76.9758 -82.9324 -2.5758 2.7781 1.4502

Report data Creative Commons License
This HTML file Creative Commons License