GENERAL INFO

Title: 000219498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.144890438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9087 2.7332 0.5768 2.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1847 -61.9157 -56.2452 -4.3013 -0.7751 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -389.144892929 Eh
Zero-point correction 0.221171 Eh
Thermal correction to Energy 0.233013 Eh
Thermal correction to Enthalpy 0.233957 Eh
Thermal correction to Gibbs Free Energy 0.183763 Eh
Sum of electronic and zero-point Energies -388.923722 Eh
Sum of electronic and thermal Energies -388.911880 Eh
Sum of electronic and thermal Enthalpies -388.910936 Eh
Sum of electronic and thermal Free Energies -388.961130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 -2.7305 -0.6934 2.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9583 -62.2285 -56.2177 4.1352 0.9576 -0.2235

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