GENERAL INFO

Title: 000020330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14930
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: -463.120517240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 -0.9890 -0.8837 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3269 -62.4781 -63.6998 4.0415 3.6030 -2.9266

JOB |

Energies

Energy Value Units
SCF Done: -463.120514076 Eh
Zero-point correction 0.207983 Eh
Thermal correction to Energy 0.218332 Eh
Thermal correction to Enthalpy 0.219276 Eh
Thermal correction to Gibbs Free Energy 0.171248 Eh
Sum of electronic and zero-point Energies -462.912531 Eh
Sum of electronic and thermal Energies -462.902182 Eh
Sum of electronic and thermal Enthalpies -462.901238 Eh
Sum of electronic and thermal Free Energies -462.949266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -1.0026 -0.8884 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2642 -62.6071 -63.7598 4.0393 3.5842 -3.0202

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