GENERAL INFO

Title: 000109396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85345
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: -542.799764071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5301 -1.4752 0.5807 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5027 -78.7292 -75.4925 9.0074 -3.8888 1.5464

JOB |

Energies

Energy Value Units
SCF Done: -542.799758773 Eh
Zero-point correction 0.282266 Eh
Thermal correction to Energy 0.297244 Eh
Thermal correction to Enthalpy 0.298188 Eh
Thermal correction to Gibbs Free Energy 0.238775 Eh
Sum of electronic and zero-point Energies -542.517493 Eh
Sum of electronic and thermal Energies -542.502515 Eh
Sum of electronic and thermal Enthalpies -542.501571 Eh
Sum of electronic and thermal Free Energies -542.560984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4861 -1.5166 0.5886 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1628 -79.2565 -75.5528 9.0303 -3.9326 1.7336

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