GENERAL INFO

Title: 000084640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54742
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: -384.548102435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8765 -2.6460 -1.0896 2.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2153 -48.8559 -45.8597 0.5684 3.1217 0.5535

JOB |

Energies

Energy Value Units
SCF Done: -384.548102687 Eh
Zero-point correction 0.151068 Eh
Thermal correction to Energy 0.159171 Eh
Thermal correction to Enthalpy 0.160115 Eh
Thermal correction to Gibbs Free Energy 0.118171 Eh
Sum of electronic and zero-point Energies -384.397035 Eh
Sum of electronic and thermal Energies -384.388932 Eh
Sum of electronic and thermal Enthalpies -384.387988 Eh
Sum of electronic and thermal Free Energies -384.429931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8662 2.6646 1.0520 2.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2193 -48.7979 -45.9081 -0.6902 -3.0391 0.5181

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