GENERAL INFO

Title: Benzaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485721
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H6O
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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

JOB |

Energies

Energy Value Units
SCF Done: -345.441933521 Eh
Zero-point correction 0.111072 Eh
Thermal correction to Energy 0.117429 Eh
Thermal correction to Enthalpy 0.118373 Eh
Thermal correction to Gibbs Free Energy 0.080318 Eh
Sum of electronic and zero-point Energies -345.330861 Eh
Sum of electronic and thermal Energies -345.324505 Eh
Sum of electronic and thermal Enthalpies -345.323561 Eh
Sum of electronic and thermal Free Energies -345.361616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1710 2.0271 -0.0002 4.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5339 -38.3467 -48.7001 -5.2700 0.0011 0.0000

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