GENERAL INFO

Title: 000097390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63077
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: -383.309760226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3036 -39.5420 -47.3969 0.0003 -8.7705 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -383.309768651 Eh
Zero-point correction 0.128915 Eh
Thermal correction to Energy 0.135533 Eh
Thermal correction to Enthalpy 0.136477 Eh
Thermal correction to Gibbs Free Energy 0.098064 Eh
Sum of electronic and zero-point Energies -383.180854 Eh
Sum of electronic and thermal Energies -383.174236 Eh
Sum of electronic and thermal Enthalpies -383.173292 Eh
Sum of electronic and thermal Free Energies -383.211704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0093 -39.5420 -47.6912 0.0000 -8.8973 0.0001

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