GENERAL INFO

Title: 000242930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.468114286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 0.5117 -0.2220 0.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0130 -68.2902 -64.3546 7.7700 3.5231 -1.1581

JOB |

Energies

Energy Value Units
SCF Done: -465.468107056 Eh
Zero-point correction 0.247810 Eh
Thermal correction to Energy 0.260986 Eh
Thermal correction to Enthalpy 0.261930 Eh
Thermal correction to Gibbs Free Energy 0.210495 Eh
Sum of electronic and zero-point Energies -465.220297 Eh
Sum of electronic and thermal Energies -465.207121 Eh
Sum of electronic and thermal Enthalpies -465.206177 Eh
Sum of electronic and thermal Free Energies -465.257612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3281 -0.4835 0.3049 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8067 -68.9114 -63.9133 -8.0572 -2.4250 -0.3125

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