GENERAL INFO

Title: 000136489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69570
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: -310.608920895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0336 1.6345 1.0290 1.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6244 -48.4916 -40.9034 -2.4848 -0.0029 -2.1560

JOB |

Energies

Energy Value Units
SCF Done: -310.608918433 Eh
Zero-point correction 0.165789 Eh
Thermal correction to Energy 0.175066 Eh
Thermal correction to Enthalpy 0.176010 Eh
Thermal correction to Gibbs Free Energy 0.131680 Eh
Sum of electronic and zero-point Energies -310.443129 Eh
Sum of electronic and thermal Energies -310.433853 Eh
Sum of electronic and thermal Enthalpies -310.432909 Eh
Sum of electronic and thermal Free Energies -310.477238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0348 -1.7003 -0.9163 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5714 -48.7019 -40.7211 2.3104 -0.3462 -1.6245

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