GENERAL INFO

Title: 000107330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.660138267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7651 1.0222 -0.8661 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6399 -76.5476 -73.2585 -5.0057 5.6824 0.0661

JOB |

Energies

Energy Value Units
SCF Done: -505.660124038 Eh
Zero-point correction 0.287424 Eh
Thermal correction to Energy 0.300339 Eh
Thermal correction to Enthalpy 0.301283 Eh
Thermal correction to Gibbs Free Energy 0.249128 Eh
Sum of electronic and zero-point Energies -505.372700 Eh
Sum of electronic and thermal Energies -505.359785 Eh
Sum of electronic and thermal Enthalpies -505.358841 Eh
Sum of electronic and thermal Free Energies -505.410996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7395 1.0114 -0.9280 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1573 -76.5147 -73.5832 -4.8673 6.1149 0.2183

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