GENERAL INFO

Title: 000114858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90046
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: -385.745413511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4571 4.3196 0.0200 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5945 -51.3248 -48.5239 -10.7922 -0.0435 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -385.745421663 Eh
Zero-point correction 0.169824 Eh
Thermal correction to Energy 0.180095 Eh
Thermal correction to Enthalpy 0.181039 Eh
Thermal correction to Gibbs Free Energy 0.132953 Eh
Sum of electronic and zero-point Energies -385.575598 Eh
Sum of electronic and thermal Energies -385.565327 Eh
Sum of electronic and thermal Enthalpies -385.564382 Eh
Sum of electronic and thermal Free Energies -385.612468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3984 -4.3390 -0.0037 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5932 -51.7615 -48.5237 -11.2534 -0.0152 -0.0025

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