GENERAL INFO

Title: 000047797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30953
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: -463.085558438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 0.9710 0.4417 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9615 -64.6200 -61.4889 5.6902 1.1931 -1.9099

JOB |

Energies

Energy Value Units
SCF Done: -463.085554394 Eh
Zero-point correction 0.205984 Eh
Thermal correction to Energy 0.216332 Eh
Thermal correction to Enthalpy 0.217276 Eh
Thermal correction to Gibbs Free Energy 0.169333 Eh
Sum of electronic and zero-point Energies -462.879571 Eh
Sum of electronic and thermal Energies -462.869222 Eh
Sum of electronic and thermal Enthalpies -462.868278 Eh
Sum of electronic and thermal Free Energies -462.916221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2213 0.9098 0.5261 1.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2848 -64.1130 -61.8555 5.6859 1.7972 -2.1208

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