GENERAL INFO

Title: 000237855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.268747209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -3.3429 -1.5514 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2083 -67.6635 -63.6997 7.7614 -1.0851 -0.2851

JOB |

Energies

Energy Value Units
SCF Done: -464.268803510 Eh
Zero-point correction 0.225657 Eh
Thermal correction to Energy 0.238632 Eh
Thermal correction to Enthalpy 0.239576 Eh
Thermal correction to Gibbs Free Energy 0.186588 Eh
Sum of electronic and zero-point Energies -464.043147 Eh
Sum of electronic and thermal Energies -464.030172 Eh
Sum of electronic and thermal Enthalpies -464.029227 Eh
Sum of electronic and thermal Free Energies -464.082216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2233 -3.1675 1.8792 3.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2698 -67.6466 -63.9123 -7.8587 -0.2837 1.0267

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