GENERAL INFO

Title: AQt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485716
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H8O2
Calculation type: Single point Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C2 NOp 2

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: -688.429741098 Eh
Zero-point correction 0.179508 Eh
Thermal correction to Energy 0.190748 Eh
Thermal correction to Enthalpy 0.191692 Eh
Thermal correction to Gibbs Free Energy 0.141971 Eh
Sum of electronic and zero-point Energies -688.250233 Eh
Sum of electronic and thermal Energies -688.238993 Eh
Sum of electronic and thermal Enthalpies -688.238049 Eh
Sum of electronic and thermal Free Energies -688.287770 Eh

Spin

S^2

S**2 before annihilation = 2.0308

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.2873 4.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4915 -60.0902 -96.6102 0.0000 0.0000 0.0000

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