GENERAL INFO

Title: 000090736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60501
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: -465.461165554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 0.2338 0.0396 0.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8925 -76.4079 -61.9599 3.4440 -1.1733 4.8367

JOB |

Energies

Energy Value Units
SCF Done: -465.461149288 Eh
Zero-point correction 0.249504 Eh
Thermal correction to Energy 0.262960 Eh
Thermal correction to Enthalpy 0.263904 Eh
Thermal correction to Gibbs Free Energy 0.209433 Eh
Sum of electronic and zero-point Energies -465.211645 Eh
Sum of electronic and thermal Energies -465.198189 Eh
Sum of electronic and thermal Enthalpies -465.197245 Eh
Sum of electronic and thermal Free Energies -465.251716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -0.1916 0.1187 0.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3279 -78.3855 -60.5390 1.9764 0.0306 0.9077

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