GENERAL INFO

Title: 000020960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -618.905645144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 0.6818 1.2500 1.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1589 -82.0345 -87.8212 2.7140 4.8756 -3.6227

JOB |

Energies

Energy Value Units
SCF Done: -618.905706263 Eh
Zero-point correction 0.293927 Eh
Thermal correction to Energy 0.310074 Eh
Thermal correction to Enthalpy 0.311018 Eh
Thermal correction to Gibbs Free Energy 0.250665 Eh
Sum of electronic and zero-point Energies -618.611779 Eh
Sum of electronic and thermal Energies -618.595632 Eh
Sum of electronic and thermal Enthalpies -618.594688 Eh
Sum of electronic and thermal Free Energies -618.655042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 -0.7875 -1.2907 1.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0286 -82.6760 -88.2253 -3.0209 -4.2680 -4.1663

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