GENERAL INFO

Title: /Starting_Materials/opt PhCHO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -345.585397350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -4.0183 0.0023 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7072 -66.9374 -47.9186 0.3847 0.0037 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -345.585397350 Eh
Zero-point correction 0.110404 Eh
Thermal correction to Energy 0.116669 Eh
Thermal correction to Enthalpy 0.117613 Eh
Thermal correction to Gibbs Free Energy 0.079919 Eh
Sum of electronic and zero-point Energies -345.474993 Eh
Sum of electronic and thermal Energies -345.468728 Eh
Sum of electronic and thermal Enthalpies -345.467784 Eh
Sum of electronic and thermal Free Energies -345.505478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -4.0183 0.0023 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7072 -66.9374 -47.9186 0.3847 0.0037 0.0093

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