GENERAL INFO

Title: 000138462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.646033869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 2.8726 0.2782 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2308 -76.5593 -69.1435 -4.0120 -0.0246 -0.9762

JOB |

Energies

Energy Value Units
SCF Done: -467.645934422 Eh
Zero-point correction 0.276595 Eh
Thermal correction to Energy 0.290670 Eh
Thermal correction to Enthalpy 0.291614 Eh
Thermal correction to Gibbs Free Energy 0.235148 Eh
Sum of electronic and zero-point Energies -467.369339 Eh
Sum of electronic and thermal Energies -467.355265 Eh
Sum of electronic and thermal Enthalpies -467.354320 Eh
Sum of electronic and thermal Free Energies -467.410787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 -2.8785 0.2064 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2133 -76.8799 -69.0503 4.0668 -0.6459 0.4185

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