GENERAL INFO

Title: 000022578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19023
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: -384.583366655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 0.3152 1.6486 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9861 -45.6289 -54.2581 -0.4634 -4.7592 -1.8915

JOB |

Energies

Energy Value Units
SCF Done: -384.583373407 Eh
Zero-point correction 0.146638 Eh
Thermal correction to Energy 0.156829 Eh
Thermal correction to Enthalpy 0.157773 Eh
Thermal correction to Gibbs Free Energy 0.110316 Eh
Sum of electronic and zero-point Energies -384.436736 Eh
Sum of electronic and thermal Energies -384.426544 Eh
Sum of electronic and thermal Enthalpies -384.425600 Eh
Sum of electronic and thermal Free Energies -384.473057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 -0.8517 -1.4324 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2310 -47.2595 -52.2055 -3.2431 -3.8185 -3.8766

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