GENERAL INFO

Title: SM5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88083
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H8
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: -309.653598615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.2259 -0.0008 0.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1509 -41.3969 -51.5671 -0.0259 -0.0335 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -309.653598615 Eh
Zero-point correction 0.133856 Eh
Thermal correction to Energy 0.140613 Eh
Thermal correction to Enthalpy 0.141557 Eh
Thermal correction to Gibbs Free Energy 0.102283 Eh
Sum of electronic and zero-point Energies -309.519743 Eh
Sum of electronic and thermal Energies -309.512985 Eh
Sum of electronic and thermal Enthalpies -309.512041 Eh
Sum of electronic and thermal Free Energies -309.551315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.2259 -0.0008 0.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1509 -41.3969 -51.5671 -0.0259 -0.0335 -0.0285

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