GENERAL INFO

Title: 000076335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48856
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: -310.628491630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0813 1.2453 0.6155 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7693 -43.8352 -43.7235 3.2066 1.3474 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -310.628489841 Eh
Zero-point correction 0.165496 Eh
Thermal correction to Energy 0.174581 Eh
Thermal correction to Enthalpy 0.175526 Eh
Thermal correction to Gibbs Free Energy 0.131773 Eh
Sum of electronic and zero-point Energies -310.462994 Eh
Sum of electronic and thermal Energies -310.453908 Eh
Sum of electronic and thermal Enthalpies -310.452964 Eh
Sum of electronic and thermal Free Energies -310.496717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0904 1.2297 -0.6001 3.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3110 -43.8214 -43.6635 -3.2598 1.2477 -0.0744

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