GENERAL INFO

Title: 000098076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62164
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: -465.464372606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 3.0263 0.0268 3.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1908 -68.9002 -63.9845 -5.3790 4.2656 -4.8464

JOB |

Energies

Energy Value Units
SCF Done: -465.464364845 Eh
Zero-point correction 0.250067 Eh
Thermal correction to Energy 0.262923 Eh
Thermal correction to Enthalpy 0.263868 Eh
Thermal correction to Gibbs Free Energy 0.212338 Eh
Sum of electronic and zero-point Energies -465.214298 Eh
Sum of electronic and thermal Energies -465.201441 Eh
Sum of electronic and thermal Enthalpies -465.200497 Eh
Sum of electronic and thermal Free Energies -465.252027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4786 -3.0740 0.0300 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6091 -68.1331 -64.3972 -6.3864 -3.5428 4.5476

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