GENERAL INFO

Title: 000138673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71906
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: -310.599124413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 -1.2138 1.0129 1.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7839 -46.3020 -43.0099 -0.5600 0.4841 -0.1190

JOB |

Energies

Energy Value Units
SCF Done: -310.599106284 Eh
Zero-point correction 0.165370 Eh
Thermal correction to Energy 0.174685 Eh
Thermal correction to Enthalpy 0.175629 Eh
Thermal correction to Gibbs Free Energy 0.130795 Eh
Sum of electronic and zero-point Energies -310.433736 Eh
Sum of electronic and thermal Energies -310.424421 Eh
Sum of electronic and thermal Enthalpies -310.423477 Eh
Sum of electronic and thermal Free Energies -310.468311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 1.2717 0.9243 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8754 -46.3764 -43.0279 -0.2534 -0.4217 0.3497

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