GENERAL INFO

Title: 12a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5394
Program: Gaussian 09 EM64L-G09RevA.02
Author: de Orbe, M. Elena
Formula: C 10 H 6
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -384.247585773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 -0.0001 -0.0012 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0482 -50.5669 -60.2361 -3.5528 0.0086 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -384.247585773 Eh
Zero-point correction 0.120548 Eh
Thermal correction to Energy 0.128667 Eh
Thermal correction to Enthalpy 0.129611 Eh
Thermal correction to Gibbs Free Energy 0.087149 Eh
Sum of electronic and zero-point Energies -384.127038 Eh
Sum of electronic and thermal Energies -384.118919 Eh
Sum of electronic and thermal Enthalpies -384.117974 Eh
Sum of electronic and thermal Free Energies -384.160437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 -0.0001 -0.0012 1.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0482 -50.5669 -60.2361 -3.5528 0.0086 -0.0089

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