GENERAL INFO

Title: 000102656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81884
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: -384.497363049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 0.3027 -0.4709 1.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3662 -46.9255 -47.4465 -6.8557 -1.5770 0.6539

JOB |

Energies

Energy Value Units
SCF Done: -384.497345643 Eh
Zero-point correction 0.147183 Eh
Thermal correction to Energy 0.155928 Eh
Thermal correction to Enthalpy 0.156872 Eh
Thermal correction to Gibbs Free Energy 0.112683 Eh
Sum of electronic and zero-point Energies -384.350162 Eh
Sum of electronic and thermal Energies -384.341418 Eh
Sum of electronic and thermal Enthalpies -384.340474 Eh
Sum of electronic and thermal Free Energies -384.384663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4139 0.2375 0.4844 1.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3371 -46.8375 -47.5995 7.0420 -0.6589 -0.3759

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