GENERAL INFO

Title: 000227853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142851
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: -542.803034236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5097 0.1594 -1.6487 1.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6030 -73.9672 -81.1739 1.6617 2.3785 0.1748

JOB |

Energies

Energy Value Units
SCF Done: -542.803005904 Eh
Zero-point correction 0.283085 Eh
Thermal correction to Energy 0.297707 Eh
Thermal correction to Enthalpy 0.298651 Eh
Thermal correction to Gibbs Free Energy 0.240475 Eh
Sum of electronic and zero-point Energies -542.519921 Eh
Sum of electronic and thermal Energies -542.505299 Eh
Sum of electronic and thermal Enthalpies -542.504355 Eh
Sum of electronic and thermal Free Energies -542.562531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 -0.9956 -1.3163 1.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5588 -76.1141 -79.1038 -0.1969 -2.9334 -3.1688

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