GENERAL INFO

Title: 000088088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.348183844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 -1.5129 0.5631 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7117 -49.8136 -48.8644 -1.5835 0.2842 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -383.348171298 Eh
Zero-point correction 0.124103 Eh
Thermal correction to Energy 0.133259 Eh
Thermal correction to Enthalpy 0.134203 Eh
Thermal correction to Gibbs Free Energy 0.088465 Eh
Sum of electronic and zero-point Energies -383.224069 Eh
Sum of electronic and thermal Energies -383.214912 Eh
Sum of electronic and thermal Enthalpies -383.213968 Eh
Sum of electronic and thermal Free Energies -383.259706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 -1.5538 0.4387 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6959 -49.2880 -49.3152 1.4544 -0.5290 0.4851

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