GENERAL INFO

Title: 000013835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9732
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: -383.349941593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1921 0.8524 -1.1373 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6496 -48.8042 -48.5395 3.2893 0.2344 2.5483

JOB |

Energies

Energy Value Units
SCF Done: -383.349947384 Eh
Zero-point correction 0.125315 Eh
Thermal correction to Energy 0.134173 Eh
Thermal correction to Enthalpy 0.135117 Eh
Thermal correction to Gibbs Free Energy 0.090729 Eh
Sum of electronic and zero-point Energies -383.224632 Eh
Sum of electronic and thermal Energies -383.215774 Eh
Sum of electronic and thermal Enthalpies -383.214830 Eh
Sum of electronic and thermal Free Energies -383.259218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1911 -1.4126 -0.1581 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2774 -50.8511 -46.9034 -1.5786 -2.1140 -1.4431

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