GENERAL INFO

Title: 000007909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -310.643575075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 2.5651 1.4134 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8731 -46.4912 -44.7494 -4.2382 -2.8912 -1.6615

JOB |

Energies

Energy Value Units
SCF Done: -310.643553158 Eh
Zero-point correction 0.165629 Eh
Thermal correction to Energy 0.174934 Eh
Thermal correction to Enthalpy 0.175879 Eh
Thermal correction to Gibbs Free Energy 0.131295 Eh
Sum of electronic and zero-point Energies -310.477924 Eh
Sum of electronic and thermal Energies -310.468619 Eh
Sum of electronic and thermal Enthalpies -310.467675 Eh
Sum of electronic and thermal Free Energies -310.512258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2561 -2.4339 1.6509 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5058 -46.3939 -45.4564 -3.9670 3.2862 2.1516

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