GENERAL INFO

Title: 000291107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.241596646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4792 0.0003 -1.8794 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2475 -64.5450 -70.5378 0.0003 0.8135 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -465.241606011 Eh
Zero-point correction 0.241818 Eh
Thermal correction to Energy 0.250763 Eh
Thermal correction to Enthalpy 0.251708 Eh
Thermal correction to Gibbs Free Energy 0.208187 Eh
Sum of electronic and zero-point Energies -464.999788 Eh
Sum of electronic and thermal Energies -464.990843 Eh
Sum of electronic and thermal Enthalpies -464.989898 Eh
Sum of electronic and thermal Free Energies -465.033419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4909 0.0002 1.8764 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2181 -64.5449 -70.5260 -0.0002 0.8268 -0.0004

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