GENERAL INFO

Title: 000141930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2
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: -464.307740124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 -0.7220 -0.5099 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5742 -59.0529 -61.9927 6.3646 2.6181 -0.4731

JOB |

Energies

Energy Value Units
SCF Done: -464.307728046 Eh
Zero-point correction 0.225550 Eh
Thermal correction to Energy 0.238701 Eh
Thermal correction to Enthalpy 0.239646 Eh
Thermal correction to Gibbs Free Energy 0.186010 Eh
Sum of electronic and zero-point Energies -464.082178 Eh
Sum of electronic and thermal Energies -464.069027 Eh
Sum of electronic and thermal Enthalpies -464.068083 Eh
Sum of electronic and thermal Free Energies -464.121718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9010 0.7396 -0.4973 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6282 -59.1153 -61.9708 6.4700 -2.4796 0.5547

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