GENERAL INFO

Title: 000017048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11992
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: -462.989124562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.7067 0.0333 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1828 -56.3872 -61.3802 0.8853 -16.4376 0.2649

JOB |

Energies

Energy Value Units
SCF Done: -462.989118118 Eh
Zero-point correction 0.204742 Eh
Thermal correction to Energy 0.216130 Eh
Thermal correction to Enthalpy 0.217074 Eh
Thermal correction to Gibbs Free Energy 0.165587 Eh
Sum of electronic and zero-point Energies -462.784376 Eh
Sum of electronic and thermal Energies -462.772988 Eh
Sum of electronic and thermal Enthalpies -462.772044 Eh
Sum of electronic and thermal Free Energies -462.823531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.7055 0.0536 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7067 -56.3490 -61.8418 1.1851 -16.8384 0.3969

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