GENERAL INFO

Title: 000016997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12024
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: -383.388051792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3132 -4.5099 0.0027 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9887 -48.4208 -46.9194 5.7498 0.3399 -0.3286

JOB |

Energies

Energy Value Units
SCF Done: -383.388055268 Eh
Zero-point correction 0.127599 Eh
Thermal correction to Energy 0.135266 Eh
Thermal correction to Enthalpy 0.136210 Eh
Thermal correction to Gibbs Free Energy 0.095353 Eh
Sum of electronic and zero-point Energies -383.260456 Eh
Sum of electronic and thermal Energies -383.252790 Eh
Sum of electronic and thermal Enthalpies -383.251846 Eh
Sum of electronic and thermal Free Energies -383.292702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2366 4.5638 0.1149 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5062 -48.3727 -46.9030 6.1902 -0.1991 0.3066

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