GENERAL INFO

Title: 000016670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.804094959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 1.6672 0.0066 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4934 -80.4641 -73.6361 -8.8435 -0.0447 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -542.804095225 Eh
Zero-point correction 0.282741 Eh
Thermal correction to Energy 0.297767 Eh
Thermal correction to Enthalpy 0.298711 Eh
Thermal correction to Gibbs Free Energy 0.238695 Eh
Sum of electronic and zero-point Energies -542.521354 Eh
Sum of electronic and thermal Energies -542.506328 Eh
Sum of electronic and thermal Enthalpies -542.505384 Eh
Sum of electronic and thermal Free Energies -542.565400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 -1.6739 -0.0052 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5791 -80.5717 -73.6362 8.9414 0.0298 0.0025

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