GENERAL INFO

Title: 000097341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63611
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: -308.187333647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 -0.0002 -2.2106 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8635 -35.8361 -44.3594 -0.0015 -4.6610 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -308.187333372 Eh
Zero-point correction 0.124227 Eh
Thermal correction to Energy 0.130208 Eh
Thermal correction to Enthalpy 0.131152 Eh
Thermal correction to Gibbs Free Energy 0.094568 Eh
Sum of electronic and zero-point Energies -308.063107 Eh
Sum of electronic and thermal Energies -308.057126 Eh
Sum of electronic and thermal Enthalpies -308.056182 Eh
Sum of electronic and thermal Free Energies -308.092765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 0.0000 -2.2293 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6932 -35.8361 -44.4948 0.0000 -4.6123 0.0000

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