GENERAL INFO

Title: 000142755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76123
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: -384.558465763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4509 -3.4151 0.0540 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2679 -50.5772 -46.6095 -4.8850 0.1411 0.0713

JOB |

Energies

Energy Value Units
SCF Done: -384.558464437 Eh
Zero-point correction 0.146985 Eh
Thermal correction to Energy 0.156790 Eh
Thermal correction to Enthalpy 0.157735 Eh
Thermal correction to Gibbs Free Energy 0.110975 Eh
Sum of electronic and zero-point Energies -384.411480 Eh
Sum of electronic and thermal Energies -384.401674 Eh
Sum of electronic and thermal Enthalpies -384.400730 Eh
Sum of electronic and thermal Free Energies -384.447490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3928 -3.4733 -0.0050 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0184 -50.8706 -46.6080 5.5947 0.0206 0.0081

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