GENERAL INFO

Title: 000019603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.482441053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2060 -0.0298 0.7325 0.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0238 -71.2093 -72.7547 -4.1217 -1.1735 -1.9274

JOB |

Energies

Energy Value Units
SCF Done: -504.482424461 Eh
Zero-point correction 0.263206 Eh
Thermal correction to Energy 0.276861 Eh
Thermal correction to Enthalpy 0.277806 Eh
Thermal correction to Gibbs Free Energy 0.220045 Eh
Sum of electronic and zero-point Energies -504.219218 Eh
Sum of electronic and thermal Energies -504.205563 Eh
Sum of electronic and thermal Enthalpies -504.204619 Eh
Sum of electronic and thermal Free Energies -504.262379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2135 0.0087 0.7310 0.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2379 -71.2233 -72.5954 -4.0916 1.1522 1.9042

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