GENERAL INFO

Title: 000043554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29191
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: -385.788560772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 0.4815 0.6246 0.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1292 -50.9273 -48.9782 3.0686 -0.4783 3.5150

JOB |

Energies

Energy Value Units
SCF Done: -385.788574420 Eh
Zero-point correction 0.172709 Eh
Thermal correction to Energy 0.181614 Eh
Thermal correction to Enthalpy 0.182558 Eh
Thermal correction to Gibbs Free Energy 0.139976 Eh
Sum of electronic and zero-point Energies -385.615865 Eh
Sum of electronic and thermal Energies -385.606960 Eh
Sum of electronic and thermal Enthalpies -385.606016 Eh
Sum of electronic and thermal Free Energies -385.648598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 0.4825 -0.6237 0.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0058 -51.0594 -49.0654 -2.9033 -0.3995 -3.5228

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