GENERAL INFO

Title: 000087329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55984
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: -385.734581264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3281 -0.1942 0.0337 1.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2237 -48.3521 -51.4912 11.9682 1.0917 0.1823

JOB |

Energies

Energy Value Units
SCF Done: -385.734590379 Eh
Zero-point correction 0.170480 Eh
Thermal correction to Energy 0.180992 Eh
Thermal correction to Enthalpy 0.181936 Eh
Thermal correction to Gibbs Free Energy 0.133372 Eh
Sum of electronic and zero-point Energies -385.564110 Eh
Sum of electronic and thermal Energies -385.553598 Eh
Sum of electronic and thermal Enthalpies -385.552654 Eh
Sum of electronic and thermal Free Energies -385.601219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 0.1751 -0.0307 1.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2556 -48.6147 -51.4970 -12.0066 0.0181 0.0714

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