GENERAL INFO

Title: 000007341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4505
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: -385.806783936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -0.9700 -1.1581 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7059 -47.4837 -53.9878 -2.1712 -0.0144 -2.6690

JOB |

Energies

Energy Value Units
SCF Done: -385.806797097 Eh
Zero-point correction 0.171369 Eh
Thermal correction to Energy 0.181421 Eh
Thermal correction to Enthalpy 0.182365 Eh
Thermal correction to Gibbs Free Energy 0.134896 Eh
Sum of electronic and zero-point Energies -385.635428 Eh
Sum of electronic and thermal Energies -385.625376 Eh
Sum of electronic and thermal Enthalpies -385.624432 Eh
Sum of electronic and thermal Free Energies -385.671901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 0.9375 -1.1813 1.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7309 -47.3468 -54.1417 -2.1614 0.1118 2.5074

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