GENERAL INFO

Title: 000138190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70386
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: -310.620127529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5700 0.5058 -0.3901 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9449 -43.1890 -43.2447 -0.3783 -2.7343 0.0992

JOB |

Energies

Energy Value Units
SCF Done: -310.620158719 Eh
Zero-point correction 0.165499 Eh
Thermal correction to Energy 0.174912 Eh
Thermal correction to Enthalpy 0.175857 Eh
Thermal correction to Gibbs Free Energy 0.131569 Eh
Sum of electronic and zero-point Energies -310.454660 Eh
Sum of electronic and thermal Energies -310.445246 Eh
Sum of electronic and thermal Enthalpies -310.444302 Eh
Sum of electronic and thermal Free Energies -310.488589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5688 0.6309 0.1253 2.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8334 -43.3092 -43.1783 -0.9726 -2.6274 -0.0890

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