GENERAL INFO

Title: 000038883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24649
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: -385.768032902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 2.1467 -1.1953 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1524 -51.4462 -47.8483 0.9510 -2.9360 -1.8567

JOB |

Energies

Energy Value Units
SCF Done: -385.768033847 Eh
Zero-point correction 0.170403 Eh
Thermal correction to Energy 0.180406 Eh
Thermal correction to Enthalpy 0.181351 Eh
Thermal correction to Gibbs Free Energy 0.134738 Eh
Sum of electronic and zero-point Energies -385.597631 Eh
Sum of electronic and thermal Energies -385.587628 Eh
Sum of electronic and thermal Enthalpies -385.586683 Eh
Sum of electronic and thermal Free Energies -385.633296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 -2.1533 1.1616 2.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3347 -51.0542 -48.2622 -1.0704 3.3068 -1.9323

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