GENERAL INFO

Title: AQH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485717
Program: Gaussian 09 AM64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H9O2
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 2

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: -689.111895644 Eh
Zero-point correction 0.192829 Eh
Thermal correction to Energy 0.204321 Eh
Thermal correction to Enthalpy 0.205265 Eh
Thermal correction to Gibbs Free Energy 0.154905 Eh
Sum of electronic and zero-point Energies -688.919067 Eh
Sum of electronic and thermal Energies -688.907575 Eh
Sum of electronic and thermal Enthalpies -688.906631 Eh
Sum of electronic and thermal Free Energies -688.956991 Eh

Spin

S^2

S**2 before annihilation = 0.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0048 6.2332 -0.0005 6.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2311 -90.8995 -95.4742 5.8784 -0.0002 0.0007

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