GENERAL INFO

Title: 000102438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82042
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: -385.780895745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9686 -1.8026 3.3862 4.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9745 -52.4985 -49.5253 0.8841 4.3844 0.4975

JOB |

Energies

Energy Value Units
SCF Done: -385.780896127 Eh
Zero-point correction 0.169765 Eh
Thermal correction to Energy 0.180129 Eh
Thermal correction to Enthalpy 0.181074 Eh
Thermal correction to Gibbs Free Energy 0.134335 Eh
Sum of electronic and zero-point Energies -385.611131 Eh
Sum of electronic and thermal Energies -385.600767 Eh
Sum of electronic and thermal Enthalpies -385.599822 Eh
Sum of electronic and thermal Free Energies -385.646561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2197 -0.0307 -3.6961 4.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3904 -51.2628 -51.1061 -2.5220 -3.6055 2.2843

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