GENERAL INFO

Title: 000034774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
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: -542.786065256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9711 0.8421 -2.7934 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5196 -73.4640 -74.8799 -2.1350 -0.5011 -2.0518

JOB |

Energies

Energy Value Units
SCF Done: -542.786012256 Eh
Zero-point correction 0.282876 Eh
Thermal correction to Energy 0.297367 Eh
Thermal correction to Enthalpy 0.298311 Eh
Thermal correction to Gibbs Free Energy 0.243052 Eh
Sum of electronic and zero-point Energies -542.503136 Eh
Sum of electronic and thermal Energies -542.488645 Eh
Sum of electronic and thermal Enthalpies -542.487701 Eh
Sum of electronic and thermal Free Energies -542.542960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9696 0.6127 2.8529 3.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5159 -73.8201 -74.7180 2.1589 -0.3573 2.0949

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