GENERAL INFO

Title: 2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5539
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 9 H 10
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -348.677777233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -0.4567 -0.0865 0.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3626 -49.6412 -57.4607 -1.9617 -0.1389 -1.0957

JOB |

Energies

Energy Value Units
SCF Done: -348.677777233 Eh
Zero-point correction 0.161463 Eh
Thermal correction to Energy 0.169428 Eh
Thermal correction to Enthalpy 0.170372 Eh
Thermal correction to Gibbs Free Energy 0.128844 Eh
Sum of electronic and zero-point Energies -348.516314 Eh
Sum of electronic and thermal Energies -348.508349 Eh
Sum of electronic and thermal Enthalpies -348.507405 Eh
Sum of electronic and thermal Free Energies -348.548933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -0.4567 -0.0865 0.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3626 -49.6412 -57.4607 -1.9618 -0.1389 -1.0957

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