GENERAL INFO

Title: 000238970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.998722837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0542 2.8204 0.5899 4.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6122 -62.3846 -61.0349 9.2805 1.5191 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -425.998768452 Eh
Zero-point correction 0.207924 Eh
Thermal correction to Energy 0.218494 Eh
Thermal correction to Enthalpy 0.219438 Eh
Thermal correction to Gibbs Free Energy 0.171913 Eh
Sum of electronic and zero-point Energies -425.790844 Eh
Sum of electronic and thermal Energies -425.780275 Eh
Sum of electronic and thermal Enthalpies -425.779331 Eh
Sum of electronic and thermal Free Energies -425.826856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9859 2.9632 -0.2631 4.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8758 -63.1438 -61.0270 -10.0184 0.5072 -0.2470

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