GENERAL INFO

Title: 000018828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13254
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: -383.388949074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5811 3.6932 -0.0007 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8038 -46.4293 -46.6564 5.9236 0.1811 0.1850

JOB |

Energies

Energy Value Units
SCF Done: -383.388950993 Eh
Zero-point correction 0.127353 Eh
Thermal correction to Energy 0.135344 Eh
Thermal correction to Enthalpy 0.136288 Eh
Thermal correction to Gibbs Free Energy 0.094511 Eh
Sum of electronic and zero-point Energies -383.261598 Eh
Sum of electronic and thermal Energies -383.253607 Eh
Sum of electronic and thermal Enthalpies -383.252663 Eh
Sum of electronic and thermal Free Energies -383.294440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5572 3.7121 0.1739 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2071 -46.8128 -46.6837 -6.3707 -0.2179 -0.3097

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