GENERAL INFO

Title: 000104313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -465.472351928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 0.2921 0.1249 0.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3225 -60.0207 -64.0315 -0.3287 4.3861 -0.7762

JOB |

Energies

Energy Value Units
SCF Done: -465.472287845 Eh
Zero-point correction 0.248481 Eh
Thermal correction to Energy 0.262006 Eh
Thermal correction to Enthalpy 0.262950 Eh
Thermal correction to Gibbs Free Energy 0.208937 Eh
Sum of electronic and zero-point Energies -465.223807 Eh
Sum of electronic and thermal Energies -465.210282 Eh
Sum of electronic and thermal Enthalpies -465.209338 Eh
Sum of electronic and thermal Free Energies -465.263351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 0.2294 -0.1209 0.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3176 -60.7812 -64.2757 -1.3368 3.0695 3.2055

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