GENERAL INFO

Title: 000006416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3664
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: -310.642086300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4795 -2.7239 -0.5782 3.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6851 -47.3977 -43.7174 4.3904 1.2680 -0.9299

JOB |

Energies

Energy Value Units
SCF Done: -310.642060058 Eh
Zero-point correction 0.165232 Eh
Thermal correction to Energy 0.174558 Eh
Thermal correction to Enthalpy 0.175502 Eh
Thermal correction to Gibbs Free Energy 0.131766 Eh
Sum of electronic and zero-point Energies -310.476828 Eh
Sum of electronic and thermal Energies -310.467502 Eh
Sum of electronic and thermal Enthalpies -310.466558 Eh
Sum of electronic and thermal Free Energies -310.510294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 -2.9434 0.0529 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7276 -48.9231 -43.4787 4.3501 0.1937 0.2177

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