GENERAL INFO

Title: 000110785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88853
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: -384.542782609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 3.7541 -1.1015 3.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2779 -50.4804 -50.3071 1.4453 5.4167 0.6776

JOB |

Energies

Energy Value Units
SCF Done: -384.542764460 Eh
Zero-point correction 0.147404 Eh
Thermal correction to Energy 0.156881 Eh
Thermal correction to Enthalpy 0.157825 Eh
Thermal correction to Gibbs Free Energy 0.112311 Eh
Sum of electronic and zero-point Energies -384.395361 Eh
Sum of electronic and thermal Energies -384.385883 Eh
Sum of electronic and thermal Enthalpies -384.384939 Eh
Sum of electronic and thermal Free Energies -384.430453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 -3.5644 -1.6103 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2889 -50.5755 -50.5444 2.2037 -5.1621 -0.8123

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