GENERAL INFO

Title: 000006915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.806844917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 0.7613 1.3221 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6109 -44.4283 -55.5215 0.2612 -0.0908 -2.3729

JOB |

Energies

Energy Value Units
SCF Done: -385.806865641 Eh
Zero-point correction 0.171605 Eh
Thermal correction to Energy 0.181618 Eh
Thermal correction to Enthalpy 0.182562 Eh
Thermal correction to Gibbs Free Energy 0.135703 Eh
Sum of electronic and zero-point Energies -385.635261 Eh
Sum of electronic and thermal Energies -385.625248 Eh
Sum of electronic and thermal Enthalpies -385.624304 Eh
Sum of electronic and thermal Free Energies -385.671162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -0.7477 -1.3300 1.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6264 -44.3643 -55.6026 -0.0711 -0.0463 -2.2659

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