GENERAL INFO

Title: 000015884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -542.569358957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5881 -0.8759 -0.0515 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7443 -70.5821 -83.7879 -3.9853 -0.1437 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -542.569362159 Eh
Zero-point correction 0.266564 Eh
Thermal correction to Energy 0.280591 Eh
Thermal correction to Enthalpy 0.281535 Eh
Thermal correction to Gibbs Free Energy 0.227679 Eh
Sum of electronic and zero-point Energies -542.302798 Eh
Sum of electronic and thermal Energies -542.288771 Eh
Sum of electronic and thermal Enthalpies -542.287827 Eh
Sum of electronic and thermal Free Energies -542.341684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6112 -0.8329 0.0388 1.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2981 -70.8291 -83.7889 4.1775 -0.0907 0.0657

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