GENERAL INFO

Title: 000024991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 1
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: -308.139286169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2291 -1.2135 -0.8499 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3952 -45.0007 -41.1737 -0.9703 -0.3582 -2.1977

JOB |

Energies

Energy Value Units
SCF Done: -308.139291128 Eh
Zero-point correction 0.118485 Eh
Thermal correction to Energy 0.127225 Eh
Thermal correction to Enthalpy 0.128169 Eh
Thermal correction to Gibbs Free Energy 0.085281 Eh
Sum of electronic and zero-point Energies -308.020806 Eh
Sum of electronic and thermal Energies -308.012066 Eh
Sum of electronic and thermal Enthalpies -308.011122 Eh
Sum of electronic and thermal Free Energies -308.054010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1800 -1.1956 0.8863 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3000 -44.7808 -41.3387 0.2200 -0.2887 2.2955

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