GENERAL INFO

Title: 000242381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.781191369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 0.0470 0.0752 1.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5165 -75.1659 -79.8448 -0.1463 2.5868 1.1107

JOB |

Energies

Energy Value Units
SCF Done: -542.781196246 Eh
Zero-point correction 0.283647 Eh
Thermal correction to Energy 0.297869 Eh
Thermal correction to Enthalpy 0.298813 Eh
Thermal correction to Gibbs Free Energy 0.244621 Eh
Sum of electronic and zero-point Energies -542.497549 Eh
Sum of electronic and thermal Energies -542.483328 Eh
Sum of electronic and thermal Enthalpies -542.482384 Eh
Sum of electronic and thermal Free Energies -542.536575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2218 -0.1395 0.0634 1.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5113 -75.0498 -79.9682 0.4479 -2.4411 -1.0899

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