GENERAL INFO

Title: 000030177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20983
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: -308.196839402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1685 4.0766 0.1380 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1882 -47.1034 -44.5030 -2.0350 -0.4563 0.3940

JOB |

Energies

Energy Value Units
SCF Done: -308.196843502 Eh
Zero-point correction 0.120229 Eh
Thermal correction to Energy 0.128402 Eh
Thermal correction to Enthalpy 0.129346 Eh
Thermal correction to Gibbs Free Energy 0.087199 Eh
Sum of electronic and zero-point Energies -308.076615 Eh
Sum of electronic and thermal Energies -308.068441 Eh
Sum of electronic and thermal Enthalpies -308.067497 Eh
Sum of electronic and thermal Free Energies -308.109645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 -3.2843 0.0166 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5287 -46.9833 -44.5438 -2.6824 0.2379 0.2194

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