GENERAL INFO

Title: Anisyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C7H7O
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: -345.966085584 Eh
Zero-point correction 0.120412 Eh
Thermal correction to Energy 0.127220 Eh
Thermal correction to Enthalpy 0.128165 Eh
Thermal correction to Gibbs Free Energy 0.088846 Eh
Sum of electronic and zero-point Energies -345.845673 Eh
Sum of electronic and thermal Energies -345.838865 Eh
Sum of electronic and thermal Enthalpies -345.837921 Eh
Sum of electronic and thermal Free Energies -345.877240 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 0.9896 0.8714 1.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3119 -41.5609 -50.1998 -2.2352 -1.5502 0.2024

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