GENERAL INFO

Title: 000013204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.602146430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4466 3.9905 1.5354 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7071 -51.3171 -46.6376 5.8413 1.8269 -1.4756

JOB |

Energies

Energy Value Units
SCF Done: -384.602192807 Eh
Zero-point correction 0.151453 Eh
Thermal correction to Energy 0.159486 Eh
Thermal correction to Enthalpy 0.160430 Eh
Thermal correction to Gibbs Free Energy 0.118889 Eh
Sum of electronic and zero-point Energies -384.450740 Eh
Sum of electronic and thermal Energies -384.442707 Eh
Sum of electronic and thermal Enthalpies -384.441763 Eh
Sum of electronic and thermal Free Energies -384.483304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0928 4.3055 1.4344 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1562 -52.6561 -46.5024 6.2305 1.6061 -1.4439

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