GENERAL INFO

Title: SM6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88082
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H10
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -348.972280856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3960 0.0365 -0.0989 0.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6071 -47.8612 -57.3025 -0.7520 0.8756 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -348.972280856 Eh
Zero-point correction 0.162341 Eh
Thermal correction to Energy 0.170315 Eh
Thermal correction to Enthalpy 0.171260 Eh
Thermal correction to Gibbs Free Energy 0.129602 Eh
Sum of electronic and zero-point Energies -348.809940 Eh
Sum of electronic and thermal Energies -348.801965 Eh
Sum of electronic and thermal Enthalpies -348.801021 Eh
Sum of electronic and thermal Free Energies -348.842679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3960 0.0365 -0.0989 0.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6070 -47.8612 -57.3025 -0.7520 0.8756 0.0074

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