GENERAL INFO

Title: 000274465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.182698608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6791 0.5501 -0.8239 1.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5915 -61.6256 -64.0580 0.1934 1.0238 0.2294

JOB |

Energies

Energy Value Units
SCF Done: -427.182707951 Eh
Zero-point correction 0.228121 Eh
Thermal correction to Energy 0.239648 Eh
Thermal correction to Enthalpy 0.240593 Eh
Thermal correction to Gibbs Free Energy 0.192055 Eh
Sum of electronic and zero-point Energies -426.954587 Eh
Sum of electronic and thermal Energies -426.943060 Eh
Sum of electronic and thermal Enthalpies -426.942115 Eh
Sum of electronic and thermal Free Energies -426.990653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6713 -0.5901 -0.8118 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8726 -61.6552 -64.0362 0.2042 -1.1100 -0.2939

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