GENERAL INFO

Title: 000015119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8940
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: -310.594927313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4257 1.5357 -0.2116 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8300 -45.3238 -43.4244 -0.1268 -0.3122 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -310.594918883 Eh
Zero-point correction 0.165962 Eh
Thermal correction to Energy 0.175281 Eh
Thermal correction to Enthalpy 0.176225 Eh
Thermal correction to Gibbs Free Energy 0.131087 Eh
Sum of electronic and zero-point Energies -310.428957 Eh
Sum of electronic and thermal Energies -310.419638 Eh
Sum of electronic and thermal Enthalpies -310.418694 Eh
Sum of electronic and thermal Free Energies -310.463832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 1.5089 0.3500 1.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9186 -44.3437 -44.4701 0.1842 -0.2769 -1.5142

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