GENERAL INFO

Title: 000090589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -580.870961278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 -0.4996 1.2957 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1279 -80.1822 -80.8941 2.1843 -8.6467 0.3852

JOB |

Energies

Energy Value Units
SCF Done: -580.871102610 Eh
Zero-point correction 0.289334 Eh
Thermal correction to Energy 0.304332 Eh
Thermal correction to Enthalpy 0.305276 Eh
Thermal correction to Gibbs Free Energy 0.247512 Eh
Sum of electronic and zero-point Energies -580.581769 Eh
Sum of electronic and thermal Energies -580.566771 Eh
Sum of electronic and thermal Enthalpies -580.565826 Eh
Sum of electronic and thermal Free Energies -580.623591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4831 -0.7229 1.2794 2.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5723 -80.9260 -80.7944 2.9015 -8.4927 1.5835

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