GENERAL INFO

Title: 000087631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 1
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: -387.901769086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8616 1.1137 0.4106 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8942 -54.3647 -55.5979 4.7269 -0.0216 0.9935

JOB |

Energies

Energy Value Units
SCF Done: -387.901767757 Eh
Zero-point correction 0.199452 Eh
Thermal correction to Energy 0.210755 Eh
Thermal correction to Enthalpy 0.211700 Eh
Thermal correction to Gibbs Free Energy 0.161847 Eh
Sum of electronic and zero-point Energies -387.702316 Eh
Sum of electronic and thermal Energies -387.691012 Eh
Sum of electronic and thermal Enthalpies -387.690068 Eh
Sum of electronic and thermal Free Energies -387.739921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8534 1.1383 0.4003 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0443 -54.3413 -55.6401 4.7969 -0.0024 0.9543

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