GENERAL INFO

Title: 000296393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O
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: -467.604767676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4430 0.5355 -1.8188 2.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0530 -72.4589 -69.9187 1.8044 -5.7041 -0.6769

JOB |

Energies

Energy Value Units
SCF Done: -467.604740980 Eh
Zero-point correction 0.277262 Eh
Thermal correction to Energy 0.292200 Eh
Thermal correction to Enthalpy 0.293144 Eh
Thermal correction to Gibbs Free Energy 0.232766 Eh
Sum of electronic and zero-point Energies -467.327479 Eh
Sum of electronic and thermal Energies -467.312541 Eh
Sum of electronic and thermal Enthalpies -467.311597 Eh
Sum of electronic and thermal Free Energies -467.371975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4217 1.8529 -0.4718 2.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1846 -70.0617 -72.4579 6.0585 -1.4216 -0.6469

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