GENERAL INFO

Title: 000007758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4116
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: -385.805607131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2975 -0.4334 -1.4935 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6543 -47.7692 -51.9493 4.4700 5.1907 -0.9744

JOB |

Energies

Energy Value Units
SCF Done: -385.805593431 Eh
Zero-point correction 0.170400 Eh
Thermal correction to Energy 0.180794 Eh
Thermal correction to Enthalpy 0.181738 Eh
Thermal correction to Gibbs Free Energy 0.134095 Eh
Sum of electronic and zero-point Energies -385.635194 Eh
Sum of electronic and thermal Energies -385.624799 Eh
Sum of electronic and thermal Enthalpies -385.623855 Eh
Sum of electronic and thermal Free Energies -385.671498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 -0.5185 -1.5477 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4932 -48.6061 -52.6192 4.0939 5.2285 -1.5264

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