GENERAL INFO

Title: SM3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88084
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H8
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: -347.722743717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0899 -0.0006 0.0433 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7386 -55.2871 -46.8846 -0.0650 1.7371 0.0571

JOB |

Energies

Energy Value Units
SCF Done: -347.722743717 Eh
Zero-point correction 0.138011 Eh
Thermal correction to Energy 0.145696 Eh
Thermal correction to Enthalpy 0.146640 Eh
Thermal correction to Gibbs Free Energy 0.105410 Eh
Sum of electronic and zero-point Energies -347.584733 Eh
Sum of electronic and thermal Energies -347.577048 Eh
Sum of electronic and thermal Enthalpies -347.576104 Eh
Sum of electronic and thermal Free Energies -347.617334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0899 -0.0006 0.0433 0.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7386 -55.2871 -46.8845 -0.0650 1.7371 0.0571

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