GENERAL INFO

Title: 000032805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1
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: -310.637043158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 -1.9714 0.2163 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9964 -49.8933 -40.8880 1.3498 -0.7496 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -310.637039831 Eh
Zero-point correction 0.169249 Eh
Thermal correction to Energy 0.177125 Eh
Thermal correction to Enthalpy 0.178069 Eh
Thermal correction to Gibbs Free Energy 0.137225 Eh
Sum of electronic and zero-point Energies -310.467791 Eh
Sum of electronic and thermal Energies -310.459915 Eh
Sum of electronic and thermal Enthalpies -310.458970 Eh
Sum of electronic and thermal Free Energies -310.499814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 -1.9416 -0.1735 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0873 -49.8363 -40.8280 -1.5221 -0.6897 -0.8707

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