GENERAL INFO

Title: 000076946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.590206345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5810 0.1912 -1.3637 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6572 -68.3584 -67.2199 -14.4728 -9.2301 1.3725

JOB |

Energies

Energy Value Units
SCF Done: -540.590205434 Eh
Zero-point correction 0.254074 Eh
Thermal correction to Energy 0.268914 Eh
Thermal correction to Enthalpy 0.269858 Eh
Thermal correction to Gibbs Free Energy 0.210209 Eh
Sum of electronic and zero-point Energies -540.336131 Eh
Sum of electronic and thermal Energies -540.321291 Eh
Sum of electronic and thermal Enthalpies -540.320347 Eh
Sum of electronic and thermal Free Energies -540.379997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5774 0.1563 1.3723 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5160 -68.4050 -67.3598 14.7162 -8.9914 -1.3204

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