GENERAL INFO

Title: 000077727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55618
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: -308.230428635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0620 0.0604 1.0428 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6899 -37.3327 -41.9819 -0.9298 2.5754 -0.4075

JOB |

Energies

Energy Value Units
SCF Done: -308.230424732 Eh
Zero-point correction 0.124104 Eh
Thermal correction to Energy 0.130477 Eh
Thermal correction to Enthalpy 0.131421 Eh
Thermal correction to Gibbs Free Energy 0.093682 Eh
Sum of electronic and zero-point Energies -308.106321 Eh
Sum of electronic and thermal Energies -308.099948 Eh
Sum of electronic and thermal Enthalpies -308.099004 Eh
Sum of electronic and thermal Free Energies -308.136743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0589 0.0700 1.0513 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5937 -37.4127 -42.0240 -1.3521 -2.6265 0.2788

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