GENERAL INFO

Title: 000086638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -426.005780379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 -3.6673 0.0015 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3905 -71.7472 -58.5479 0.1775 0.0001 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -426.005781550 Eh
Zero-point correction 0.212743 Eh
Thermal correction to Energy 0.221366 Eh
Thermal correction to Enthalpy 0.222310 Eh
Thermal correction to Gibbs Free Energy 0.179588 Eh
Sum of electronic and zero-point Energies -425.793039 Eh
Sum of electronic and thermal Energies -425.784416 Eh
Sum of electronic and thermal Enthalpies -425.783472 Eh
Sum of electronic and thermal Free Energies -425.826194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 -3.6675 0.0000 3.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3884 -72.1079 -58.5479 -0.0575 0.0000 0.0002

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