GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_6311dp Benzanaldehyde
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23316
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: -345.690848921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1086 2.0932 -0.0003 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4022 -40.0842 -49.8517 -8.0818 0.0049 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -345.690848921 Eh
Zero-point correction 0.109404 Eh
Thermal correction to Energy 0.115750 Eh
Thermal correction to Enthalpy 0.116694 Eh
Thermal correction to Gibbs Free Energy 0.078763 Eh
Sum of electronic and zero-point Energies -345.581445 Eh
Sum of electronic and thermal Energies -345.575099 Eh
Sum of electronic and thermal Enthalpies -345.574155 Eh
Sum of electronic and thermal Free Energies -345.612086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1086 2.0932 -0.0003 4.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4022 -40.0842 -49.8517 -8.0818 0.0049 -0.0068

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