GENERAL INFO

Title: 000102916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83967
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: -542.805291994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1153 -0.6479 -1.6216 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9833 -69.3801 -81.4008 -4.1401 -0.9407 -2.3362

JOB |

Energies

Energy Value Units
SCF Done: -542.805246714 Eh
Zero-point correction 0.282579 Eh
Thermal correction to Energy 0.298479 Eh
Thermal correction to Enthalpy 0.299424 Eh
Thermal correction to Gibbs Free Energy 0.236933 Eh
Sum of electronic and zero-point Energies -542.522668 Eh
Sum of electronic and thermal Energies -542.506767 Eh
Sum of electronic and thermal Enthalpies -542.505823 Eh
Sum of electronic and thermal Free Energies -542.568314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0951 0.6462 -1.6237 1.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2369 -69.1481 -81.4867 -4.0498 1.0333 2.3274

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