GENERAL INFO

Title: 000076444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48784
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: -385.731693121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6052 -0.2424 -1.5367 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1193 -44.8562 -47.0827 2.7185 2.7152 2.7748

JOB |

Energies

Energy Value Units
SCF Done: -385.731714989 Eh
Zero-point correction 0.171951 Eh
Thermal correction to Energy 0.181297 Eh
Thermal correction to Enthalpy 0.182242 Eh
Thermal correction to Gibbs Free Energy 0.137624 Eh
Sum of electronic and zero-point Energies -385.559764 Eh
Sum of electronic and thermal Energies -385.550418 Eh
Sum of electronic and thermal Enthalpies -385.549473 Eh
Sum of electronic and thermal Free Energies -385.594091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 0.6954 -1.4647 3.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7646 -44.2491 -47.3565 0.4448 -2.3714 -3.0704

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