GENERAL INFO

Title: 000188028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.534465456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8972 -1.1758 1.9555 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3869 -66.1240 -73.9732 0.6055 -1.7304 -0.7614

JOB |

Energies

Energy Value Units
SCF Done: -541.534456855 Eh
Zero-point correction 0.257076 Eh
Thermal correction to Energy 0.271737 Eh
Thermal correction to Enthalpy 0.272682 Eh
Thermal correction to Gibbs Free Energy 0.215443 Eh
Sum of electronic and zero-point Energies -541.277381 Eh
Sum of electronic and thermal Energies -541.262719 Eh
Sum of electronic and thermal Enthalpies -541.261775 Eh
Sum of electronic and thermal Free Energies -541.319014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0796 -2.0176 -0.6418 2.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7096 -69.7908 -70.8809 -3.9961 -0.4267 -3.6917

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