GENERAL INFO

Title: 000024984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16530
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: -385.768293303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4049 -0.0024 0.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1666 -56.7671 -48.7977 -0.0002 0.0000 -2.1127

JOB |

Energies

Energy Value Units
SCF Done: -385.768293879 Eh
Zero-point correction 0.173340 Eh
Thermal correction to Energy 0.181874 Eh
Thermal correction to Enthalpy 0.182819 Eh
Thermal correction to Gibbs Free Energy 0.140856 Eh
Sum of electronic and zero-point Energies -385.594953 Eh
Sum of electronic and thermal Energies -385.586419 Eh
Sum of electronic and thermal Enthalpies -385.585475 Eh
Sum of electronic and thermal Free Energies -385.627438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4049 0.0036 0.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1666 -56.7715 -48.8110 0.0000 0.0000 2.1444

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