GENERAL INFO

Title: 000172843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107748
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: -463.107815889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6866 -4.1980 -0.1843 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2727 -67.3407 -59.4288 8.6768 0.1256 -0.6526

JOB |

Energies

Energy Value Units
SCF Done: -463.107779781 Eh
Zero-point correction 0.205588 Eh
Thermal correction to Energy 0.216511 Eh
Thermal correction to Enthalpy 0.217455 Eh
Thermal correction to Gibbs Free Energy 0.169882 Eh
Sum of electronic and zero-point Energies -462.902192 Eh
Sum of electronic and thermal Energies -462.891269 Eh
Sum of electronic and thermal Enthalpies -462.890325 Eh
Sum of electronic and thermal Free Energies -462.937898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 -4.6649 -0.2692 5.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1044 -70.2979 -59.4600 8.5524 0.1950 -0.8556

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