GENERAL INFO

Title: 000244022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.784311143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1675 -1.1612 1.9538 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8366 -81.6644 -73.6767 3.7579 -5.8767 0.7904

JOB |

Energies

Energy Value Units
SCF Done: -542.784341345 Eh
Zero-point correction 0.284490 Eh
Thermal correction to Energy 0.298525 Eh
Thermal correction to Enthalpy 0.299470 Eh
Thermal correction to Gibbs Free Energy 0.245174 Eh
Sum of electronic and zero-point Energies -542.499851 Eh
Sum of electronic and thermal Energies -542.485816 Eh
Sum of electronic and thermal Enthalpies -542.484872 Eh
Sum of electronic and thermal Free Energies -542.539167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2836 0.9560 -1.9920 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6619 -81.2299 -73.0156 -3.2609 6.2007 1.1008

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