GENERAL INFO

Title: 000103732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -543.969188496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7857 0.3040 -2.4454 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6694 -75.2628 -81.2961 -7.7873 -1.8363 1.5531

JOB |

Energies

Energy Value Units
SCF Done: -543.969208129 Eh
Zero-point correction 0.304717 Eh
Thermal correction to Energy 0.320989 Eh
Thermal correction to Enthalpy 0.321934 Eh
Thermal correction to Gibbs Free Energy 0.258942 Eh
Sum of electronic and zero-point Energies -543.664492 Eh
Sum of electronic and thermal Energies -543.648219 Eh
Sum of electronic and thermal Enthalpies -543.647275 Eh
Sum of electronic and thermal Free Energies -543.710266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 0.3838 2.4346 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7575 -75.2740 -81.1465 7.5669 -2.1092 -1.7036

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