GENERAL INFO

Title: 000160866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101873
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: -308.182732213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 0.5343 -1.7264 2.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8299 -37.4176 -42.8349 0.2416 4.5782 -0.1722

JOB |

Energies

Energy Value Units
SCF Done: -308.182755265 Eh
Zero-point correction 0.124379 Eh
Thermal correction to Energy 0.130374 Eh
Thermal correction to Enthalpy 0.131319 Eh
Thermal correction to Gibbs Free Energy 0.094728 Eh
Sum of electronic and zero-point Energies -308.058376 Eh
Sum of electronic and thermal Energies -308.052381 Eh
Sum of electronic and thermal Enthalpies -308.051437 Eh
Sum of electronic and thermal Free Energies -308.088027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 -0.3267 1.7869 2.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5862 -37.5372 -43.1260 -0.7161 -4.6284 -0.5293

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