GENERAL INFO

Title: 000015091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8954
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: -463.107864427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 1.4369 -0.4840 1.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8514 -65.3573 -60.3896 3.4432 0.6300 2.3964

JOB |

Energies

Energy Value Units
SCF Done: -463.107832943 Eh
Zero-point correction 0.209005 Eh
Thermal correction to Energy 0.219013 Eh
Thermal correction to Enthalpy 0.219957 Eh
Thermal correction to Gibbs Free Energy 0.173207 Eh
Sum of electronic and zero-point Energies -462.898828 Eh
Sum of electronic and thermal Energies -462.888820 Eh
Sum of electronic and thermal Enthalpies -462.887876 Eh
Sum of electronic and thermal Free Energies -462.934626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7034 1.4193 0.5675 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7416 -65.2055 -60.6986 -3.3505 0.4702 -2.6961

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