GENERAL INFO

Title: 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C14H12
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: -540.276142487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2165 -68.7284 -88.2751 0.2856 0.1939 -0.0645

JOB |

Energies

Energy Value Units
SCF Done: -540.276142487 Eh
Zero-point correction 0.215068 Eh
Thermal correction to Energy 0.226170 Eh
Thermal correction to Enthalpy 0.227114 Eh
Thermal correction to Gibbs Free Energy 0.177217 Eh
Sum of electronic and zero-point Energies -540.061074 Eh
Sum of electronic and thermal Energies -540.049973 Eh
Sum of electronic and thermal Enthalpies -540.049029 Eh
Sum of electronic and thermal Free Energies -540.098925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2164 -68.7283 -88.2751 0.2856 0.1939 -0.0645

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