GENERAL INFO

Title: /PaperStructures/Solvation/b3lyp/solution Benzaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C7H6O
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -345.719632320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8430 1.9604 -0.0006 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6803 -39.9030 -49.0764 -7.3645 0.0060 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -345.719632320 Eh
Zero-point correction 0.109753 Eh
Thermal correction to Energy 0.116057 Eh
Thermal correction to Enthalpy 0.117002 Eh
Thermal correction to Gibbs Free Energy 0.079161 Eh
Sum of electronic and zero-point Energies -345.609879 Eh
Sum of electronic and thermal Energies -345.603575 Eh
Sum of electronic and thermal Enthalpies -345.602631 Eh
Sum of electronic and thermal Free Energies -345.640471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8430 1.9604 -0.0007 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6803 -39.9029 -49.0764 -7.3645 0.0060 -0.0056

Report data Creative Commons License
This HTML file Creative Commons License