GENERAL INFO

Title: 000178405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.082773396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 2.0254 0.5587 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0384 -62.8507 -63.9773 -2.5403 2.9366 0.8141

JOB |

Energies

Energy Value Units
SCF Done: -463.082761453 Eh
Zero-point correction 0.209293 Eh
Thermal correction to Energy 0.218631 Eh
Thermal correction to Enthalpy 0.219575 Eh
Thermal correction to Gibbs Free Energy 0.175490 Eh
Sum of electronic and zero-point Energies -462.873468 Eh
Sum of electronic and thermal Energies -462.864130 Eh
Sum of electronic and thermal Enthalpies -462.863186 Eh
Sum of electronic and thermal Free Energies -462.907272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 2.0561 0.4908 2.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9445 -62.9943 -64.1385 -2.4749 2.8110 0.8418

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