GENERAL INFO

Title: 000239215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O2
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: -383.400146018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0084 -1.0540 -1.6587 5.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0858 -46.6910 -45.3420 -1.1616 -2.3007 -1.1893

JOB |

Energies

Energy Value Units
SCF Done: -383.400153112 Eh
Zero-point correction 0.131318 Eh
Thermal correction to Energy 0.137397 Eh
Thermal correction to Enthalpy 0.138341 Eh
Thermal correction to Gibbs Free Energy 0.101288 Eh
Sum of electronic and zero-point Energies -383.268835 Eh
Sum of electronic and thermal Energies -383.262756 Eh
Sum of electronic and thermal Enthalpies -383.261812 Eh
Sum of electronic and thermal Free Energies -383.298865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0341 0.9872 1.6217 5.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5600 -46.6569 -45.3100 1.1665 2.2721 -1.1876

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