GENERAL INFO

Title: 000013594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.237340383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4128 -0.0691 -0.3734 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3251 -38.0352 -41.8663 -0.3700 -0.1719 0.2862

JOB |

Energies

Energy Value Units
SCF Done: -308.237349680 Eh
Zero-point correction 0.124690 Eh
Thermal correction to Energy 0.130915 Eh
Thermal correction to Enthalpy 0.131860 Eh
Thermal correction to Gibbs Free Energy 0.094640 Eh
Sum of electronic and zero-point Energies -308.112660 Eh
Sum of electronic and thermal Energies -308.106434 Eh
Sum of electronic and thermal Enthalpies -308.105490 Eh
Sum of electronic and thermal Free Energies -308.142709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4127 -0.0170 0.3801 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7034 -38.0289 -41.8671 0.4471 -0.1930 -0.2652

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