GENERAL INFO

Title: 000032803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19309
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: -385.765772128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1381 -0.1313 -0.0923 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4145 -52.4775 -49.7307 5.8582 1.1069 -3.2538

JOB |

Energies

Energy Value Units
SCF Done: -385.765741487 Eh
Zero-point correction 0.173665 Eh
Thermal correction to Energy 0.182138 Eh
Thermal correction to Enthalpy 0.183083 Eh
Thermal correction to Gibbs Free Energy 0.141230 Eh
Sum of electronic and zero-point Energies -385.592076 Eh
Sum of electronic and thermal Energies -385.583603 Eh
Sum of electronic and thermal Enthalpies -385.582659 Eh
Sum of electronic and thermal Free Energies -385.624512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1329 0.1317 0.0989 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0254 -52.5735 -50.0333 -5.5454 -1.2004 -3.4521

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