GENERAL INFO

Title: benzaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322328
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C7H6O
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -345.288131368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0529 1.6939 -0.0000 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4209 -39.4666 -48.2390 -4.4944 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.288131368 Eh
Zero-point correction 0.109799 Eh
Thermal correction to Energy 0.116103 Eh
Thermal correction to Enthalpy 0.117047 Eh
Thermal correction to Gibbs Free Energy 0.079259 Eh
Sum of electronic and zero-point Energies -345.178333 Eh
Sum of electronic and thermal Energies -345.172028 Eh
Sum of electronic and thermal Enthalpies -345.171084 Eh
Sum of electronic and thermal Free Energies -345.208873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0529 1.6939 -0.0000 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4208 -39.4666 -48.2390 -4.4944 0.0000 0.0000

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