GENERAL INFO

Title: 000037508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25450
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: -385.768552647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9462 -0.2862 1.2760 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9780 -44.4919 -54.0385 -0.9750 -7.2392 0.4244

JOB |

Energies

Energy Value Units
SCF Done: -385.768567454 Eh
Zero-point correction 0.168885 Eh
Thermal correction to Energy 0.179444 Eh
Thermal correction to Enthalpy 0.180388 Eh
Thermal correction to Gibbs Free Energy 0.133640 Eh
Sum of electronic and zero-point Energies -385.599683 Eh
Sum of electronic and thermal Energies -385.589123 Eh
Sum of electronic and thermal Enthalpies -385.588179 Eh
Sum of electronic and thermal Free Energies -385.634928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9382 0.5557 1.1901 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9796 -45.5200 -54.0141 0.3621 7.4222 -2.3124

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