GENERAL INFO

Title: 000013357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10088
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: -385.794240766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3130 0.2449 -1.9228 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4283 -48.2299 -54.7102 -1.3693 -4.6415 1.8912

JOB |

Energies

Energy Value Units
SCF Done: -385.794236477 Eh
Zero-point correction 0.170976 Eh
Thermal correction to Energy 0.181364 Eh
Thermal correction to Enthalpy 0.182308 Eh
Thermal correction to Gibbs Free Energy 0.134790 Eh
Sum of electronic and zero-point Energies -385.623260 Eh
Sum of electronic and thermal Energies -385.612873 Eh
Sum of electronic and thermal Enthalpies -385.611929 Eh
Sum of electronic and thermal Free Energies -385.659447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2691 0.2334 -1.9308 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1163 -48.2885 -55.1374 -1.2928 -4.3914 1.6972

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