GENERAL INFO

Title: 000185024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110398
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: -542.555712922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4374 1.1376 0.6597 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4875 -75.7480 -81.2379 1.3572 -0.9673 -2.1023

JOB |

Energies

Energy Value Units
SCF Done: -542.555763467 Eh
Zero-point correction 0.267260 Eh
Thermal correction to Energy 0.281630 Eh
Thermal correction to Enthalpy 0.282574 Eh
Thermal correction to Gibbs Free Energy 0.226109 Eh
Sum of electronic and zero-point Energies -542.288503 Eh
Sum of electronic and thermal Energies -542.274134 Eh
Sum of electronic and thermal Enthalpies -542.273190 Eh
Sum of electronic and thermal Free Energies -542.329654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2808 -0.2118 1.3406 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7184 -79.1369 -77.9540 0.7886 1.0154 3.3655

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