GENERAL INFO

Title: 000076173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -460.684002293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7467 -1.0585 0.0002 1.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7675 -57.7297 -62.9856 -7.5769 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -460.684018943 Eh
Zero-point correction 0.160696 Eh
Thermal correction to Energy 0.170737 Eh
Thermal correction to Enthalpy 0.171681 Eh
Thermal correction to Gibbs Free Energy 0.125929 Eh
Sum of electronic and zero-point Energies -460.523323 Eh
Sum of electronic and thermal Energies -460.513282 Eh
Sum of electronic and thermal Enthalpies -460.512338 Eh
Sum of electronic and thermal Free Energies -460.558090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 1.0764 0.0002 1.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3649 -58.0238 -62.9856 -7.1737 0.0002 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License