GENERAL INFO

Title: 000144851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79748
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: -465.454866845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 -0.1308 0.2848 0.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8370 -61.6937 -65.6309 2.1173 -2.9286 3.9921

JOB |

Energies

Energy Value Units
SCF Done: -465.454836919 Eh
Zero-point correction 0.248071 Eh
Thermal correction to Energy 0.261560 Eh
Thermal correction to Enthalpy 0.262504 Eh
Thermal correction to Gibbs Free Energy 0.208597 Eh
Sum of electronic and zero-point Energies -465.206766 Eh
Sum of electronic and thermal Energies -465.193277 Eh
Sum of electronic and thermal Enthalpies -465.192333 Eh
Sum of electronic and thermal Free Energies -465.246240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 0.1062 -0.2971 0.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9222 -61.0417 -66.2192 -1.9001 3.1466 3.5777

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