GENERAL INFO

Title: 000139099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71543
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: -310.637092180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9253 -1.3985 0.7791 1.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4244 -45.8749 -43.8769 -2.5390 0.5272 0.8474

JOB |

Energies

Energy Value Units
SCF Done: -310.637090388 Eh
Zero-point correction 0.170279 Eh
Thermal correction to Energy 0.177435 Eh
Thermal correction to Enthalpy 0.178379 Eh
Thermal correction to Gibbs Free Energy 0.139604 Eh
Sum of electronic and zero-point Energies -310.466811 Eh
Sum of electronic and thermal Energies -310.459655 Eh
Sum of electronic and thermal Enthalpies -310.458711 Eh
Sum of electronic and thermal Free Energies -310.497487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9096 1.4032 0.7890 1.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3238 -45.9586 -43.8930 -2.4708 -0.5368 -0.8747

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