GENERAL INFO

Title: 000101136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81000
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: -542.782834582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 -1.0601 -3.5532 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6626 -77.0209 -76.8399 -1.2294 0.9170 3.3942

JOB |

Energies

Energy Value Units
SCF Done: -542.782842000 Eh
Zero-point correction 0.281475 Eh
Thermal correction to Energy 0.297016 Eh
Thermal correction to Enthalpy 0.297960 Eh
Thermal correction to Gibbs Free Energy 0.238925 Eh
Sum of electronic and zero-point Energies -542.501367 Eh
Sum of electronic and thermal Energies -542.485826 Eh
Sum of electronic and thermal Enthalpies -542.484882 Eh
Sum of electronic and thermal Free Energies -542.543917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4958 0.3855 -3.6829 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7173 -79.5138 -75.3872 -1.3552 -0.2941 1.3929

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