GENERAL INFO

Title: AQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485715
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H8O2
Calculation type: Single point Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -688.530521987 Eh
Zero-point correction 0.182134 Eh
Thermal correction to Energy 0.193280 Eh
Thermal correction to Enthalpy 0.194225 Eh
Thermal correction to Gibbs Free Energy 0.144542 Eh
Sum of electronic and zero-point Energies -688.348388 Eh
Sum of electronic and thermal Energies -688.337242 Eh
Sum of electronic and thermal Enthalpies -688.336297 Eh
Sum of electronic and thermal Free Energies -688.385980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2717 -102.4187 -93.0563 0.0000 0.0000 0.0016

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