GENERAL INFO

Title: 000006644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3473
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: -542.718304105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2922 -1.5252 -1.0095 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3387 -74.5193 -74.1980 -5.7413 -1.0905 -3.3626

JOB |

Energies

Energy Value Units
SCF Done: -542.718306106 Eh
Zero-point correction 0.282794 Eh
Thermal correction to Energy 0.297154 Eh
Thermal correction to Enthalpy 0.298098 Eh
Thermal correction to Gibbs Free Energy 0.242659 Eh
Sum of electronic and zero-point Energies -542.435512 Eh
Sum of electronic and thermal Energies -542.421152 Eh
Sum of electronic and thermal Enthalpies -542.420208 Eh
Sum of electronic and thermal Free Energies -542.475648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 1.5509 -0.9720 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2814 -74.7353 -74.0382 -5.7065 0.9201 3.3869

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