GENERAL INFO

Title: 000041842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27146
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: -505.683744852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8624 -2.4332 1.2375 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7443 -78.6043 -76.4270 7.4860 -2.1571 1.4199

JOB |

Energies

Energy Value Units
SCF Done: -505.683772573 Eh
Zero-point correction 0.282849 Eh
Thermal correction to Energy 0.298550 Eh
Thermal correction to Enthalpy 0.299494 Eh
Thermal correction to Gibbs Free Energy 0.237338 Eh
Sum of electronic and zero-point Energies -505.400923 Eh
Sum of electronic and thermal Energies -505.385222 Eh
Sum of electronic and thermal Enthalpies -505.384278 Eh
Sum of electronic and thermal Free Energies -505.446434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8519 -2.5435 1.0107 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9071 -79.0980 -76.1688 7.8551 -1.5050 1.2189

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