GENERAL INFO

Title: 000061067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45122
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: -385.770809749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 -0.4879 -0.1136 1.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0285 -52.0980 -50.2656 3.5384 -0.7035 3.3352

JOB |

Energies

Energy Value Units
SCF Done: -385.770789918 Eh
Zero-point correction 0.172192 Eh
Thermal correction to Energy 0.181269 Eh
Thermal correction to Enthalpy 0.182213 Eh
Thermal correction to Gibbs Free Energy 0.138279 Eh
Sum of electronic and zero-point Energies -385.598598 Eh
Sum of electronic and thermal Energies -385.589521 Eh
Sum of electronic and thermal Enthalpies -385.588577 Eh
Sum of electronic and thermal Free Energies -385.632511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -0.4980 -0.1052 1.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9992 -49.1394 -53.1715 -2.9806 -2.1533 -2.8218

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