GENERAL INFO

Title: obn_an
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93216
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H9O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -385.574981019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7329 12.7309 -1.0171 13.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2181 -95.1199 -58.9135 -11.9758 1.4860 2.6816

JOB |

Energies

Energy Value Units
SCF Done: -385.574981019 Eh
Zero-point correction 0.145922 Eh
Thermal correction to Energy 0.154318 Eh
Thermal correction to Enthalpy 0.155263 Eh
Thermal correction to Gibbs Free Energy 0.111960 Eh
Sum of electronic and zero-point Energies -385.429059 Eh
Sum of electronic and thermal Energies -385.420663 Eh
Sum of electronic and thermal Enthalpies -385.419718 Eh
Sum of electronic and thermal Free Energies -385.463021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7329 12.7309 -1.0171 13.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2181 -95.1199 -58.9135 -11.9758 1.4860 2.6816

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