GENERAL INFO

Title: 000145182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79515
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: -385.692313563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0013 4.0034 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8354 -48.2872 -54.8133 -0.1276 0.0004 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -385.692324324 Eh
Zero-point correction 0.169429 Eh
Thermal correction to Energy 0.179040 Eh
Thermal correction to Enthalpy 0.179984 Eh
Thermal correction to Gibbs Free Energy 0.136245 Eh
Sum of electronic and zero-point Energies -385.522895 Eh
Sum of electronic and thermal Energies -385.513284 Eh
Sum of electronic and thermal Enthalpies -385.512340 Eh
Sum of electronic and thermal Free Energies -385.556079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.0033 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8398 -48.2828 -55.2601 0.1505 0.0000 0.0001

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