GENERAL INFO

Title: 000020929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14691
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: -310.608442860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0293 1.4281 -1.3558 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1366 -49.9486 -40.6072 1.2337 -0.1059 3.3672

JOB |

Energies

Energy Value Units
SCF Done: -310.608444682 Eh
Zero-point correction 0.165554 Eh
Thermal correction to Energy 0.174779 Eh
Thermal correction to Enthalpy 0.175723 Eh
Thermal correction to Gibbs Free Energy 0.132172 Eh
Sum of electronic and zero-point Energies -310.442890 Eh
Sum of electronic and thermal Energies -310.433666 Eh
Sum of electronic and thermal Enthalpies -310.432722 Eh
Sum of electronic and thermal Free Energies -310.476273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -1.4015 -1.3836 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0891 -49.8841 -40.7592 1.2170 0.1968 -3.5769

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