GENERAL INFO

Title: 000032207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.366152572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4421 -0.6029 1.1736 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6172 -63.2241 -63.9332 -1.5721 3.6695 1.9731

JOB |

Energies

Energy Value Units
SCF Done: -428.366147181 Eh
Zero-point correction 0.248945 Eh
Thermal correction to Energy 0.262269 Eh
Thermal correction to Enthalpy 0.263213 Eh
Thermal correction to Gibbs Free Energy 0.209075 Eh
Sum of electronic and zero-point Energies -428.117202 Eh
Sum of electronic and thermal Energies -428.103878 Eh
Sum of electronic and thermal Enthalpies -428.102934 Eh
Sum of electronic and thermal Free Energies -428.157072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4362 0.6000 -1.1823 1.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8122 -63.1792 -63.9790 1.6305 -3.7402 1.9930

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