GENERAL INFO

Title: 000139515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74358
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: -542.565801651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4244 0.4293 -1.5138 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0642 -74.4206 -83.2379 0.9023 -1.7649 -0.4336

JOB |

Energies

Energy Value Units
SCF Done: -542.565785070 Eh
Zero-point correction 0.266283 Eh
Thermal correction to Energy 0.281648 Eh
Thermal correction to Enthalpy 0.282592 Eh
Thermal correction to Gibbs Free Energy 0.221975 Eh
Sum of electronic and zero-point Energies -542.299502 Eh
Sum of electronic and thermal Energies -542.284138 Eh
Sum of electronic and thermal Enthalpies -542.283193 Eh
Sum of electronic and thermal Free Energies -542.343810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 0.4281 1.5238 1.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2583 -74.3994 -83.2623 -0.8901 -1.7596 0.5228

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