GENERAL INFO

Title: 000010353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7664
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: -467.650815037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5115 0.0150 -0.9553 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6784 -71.1458 -71.3664 0.0349 0.0383 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -467.650817065 Eh
Zero-point correction 0.280020 Eh
Thermal correction to Energy 0.292966 Eh
Thermal correction to Enthalpy 0.293911 Eh
Thermal correction to Gibbs Free Energy 0.242091 Eh
Sum of electronic and zero-point Energies -467.370797 Eh
Sum of electronic and thermal Energies -467.357851 Eh
Sum of electronic and thermal Enthalpies -467.356906 Eh
Sum of electronic and thermal Free Energies -467.408726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5132 0.0109 -0.9527 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7586 -71.1456 -71.3701 0.0337 0.0783 0.0189

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