GENERAL INFO

Title: 000034730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.285658053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5432 -1.0139 -2.9458 3.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4059 -61.1171 -62.1524 2.5398 -0.6237 2.3648

JOB |

Energies

Energy Value Units
SCF Done: -464.285682024 Eh
Zero-point correction 0.226565 Eh
Thermal correction to Energy 0.238404 Eh
Thermal correction to Enthalpy 0.239348 Eh
Thermal correction to Gibbs Free Energy 0.190457 Eh
Sum of electronic and zero-point Energies -464.059117 Eh
Sum of electronic and thermal Energies -464.047278 Eh
Sum of electronic and thermal Enthalpies -464.046334 Eh
Sum of electronic and thermal Free Energies -464.095226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 0.7754 -3.0204 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3879 -61.5021 -61.8165 2.5682 0.4273 -2.4522

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