GENERAL INFO

Title: 000244003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147278
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: -389.142038412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7520 0.0159 0.9359 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9398 -58.1402 -57.1923 -0.0321 -3.0131 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -389.142036363 Eh
Zero-point correction 0.224279 Eh
Thermal correction to Energy 0.234105 Eh
Thermal correction to Enthalpy 0.235049 Eh
Thermal correction to Gibbs Free Energy 0.190194 Eh
Sum of electronic and zero-point Energies -388.917757 Eh
Sum of electronic and thermal Energies -388.907931 Eh
Sum of electronic and thermal Enthalpies -388.906987 Eh
Sum of electronic and thermal Free Energies -388.951842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7497 -0.0048 -0.9404 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8254 -58.1404 -57.1754 -0.0124 2.9563 -0.0105

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