GENERAL INFO

Title: 000014903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2
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: -385.737201518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4525 2.8148 0.5034 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2171 -53.3380 -48.3315 8.1370 -0.9413 1.1781

JOB |

Energies

Energy Value Units
SCF Done: -385.737177378 Eh
Zero-point correction 0.170219 Eh
Thermal correction to Energy 0.180399 Eh
Thermal correction to Enthalpy 0.181344 Eh
Thermal correction to Gibbs Free Energy 0.133884 Eh
Sum of electronic and zero-point Energies -385.566958 Eh
Sum of electronic and thermal Energies -385.556778 Eh
Sum of electronic and thermal Enthalpies -385.555834 Eh
Sum of electronic and thermal Free Energies -385.603294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1550 2.9506 0.4959 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4141 -55.2171 -48.3404 7.4044 -0.7838 1.3954

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