GENERAL INFO

Title: 000014057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9586
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: -385.806844579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9754 1.1616 0.5828 1.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3357 -53.1932 -49.7151 -4.4359 -0.0076 -2.9334

JOB |

Energies

Energy Value Units
SCF Done: -385.806881714 Eh
Zero-point correction 0.170671 Eh
Thermal correction to Energy 0.180507 Eh
Thermal correction to Enthalpy 0.181451 Eh
Thermal correction to Gibbs Free Energy 0.135834 Eh
Sum of electronic and zero-point Energies -385.636210 Eh
Sum of electronic and thermal Energies -385.626375 Eh
Sum of electronic and thermal Enthalpies -385.625430 Eh
Sum of electronic and thermal Free Energies -385.671047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 -1.3709 -0.1299 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6007 -55.4300 -48.3689 3.6007 -1.5401 -0.8502

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