GENERAL INFO

Title: Anisyl-OOH_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485729
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H7O3
Calculation type: Single point Structure
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -496.276305667 Eh
Zero-point correction 0.129106 Eh
Thermal correction to Energy 0.138258 Eh
Thermal correction to Enthalpy 0.139202 Eh
Thermal correction to Gibbs Free Energy 0.092836 Eh
Sum of electronic and zero-point Energies -496.147200 Eh
Sum of electronic and thermal Energies -496.138048 Eh
Sum of electronic and thermal Enthalpies -496.137104 Eh
Sum of electronic and thermal Free Energies -496.183469 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6927 2.1436 1.1562 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7839 -48.5802 -60.9671 -2.1463 -6.7232 1.7544

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