GENERAL INFO

Title: 000032227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19679
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: -542.552033711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 0.3972 -1.1325 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6913 -78.3456 -77.1929 -0.5284 -0.0155 4.0747

JOB |

Energies

Energy Value Units
SCF Done: -542.552088287 Eh
Zero-point correction 0.268388 Eh
Thermal correction to Energy 0.282619 Eh
Thermal correction to Enthalpy 0.283563 Eh
Thermal correction to Gibbs Free Energy 0.226763 Eh
Sum of electronic and zero-point Energies -542.283700 Eh
Sum of electronic and thermal Energies -542.269470 Eh
Sum of electronic and thermal Enthalpies -542.268525 Eh
Sum of electronic and thermal Free Energies -542.325326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3564 -0.1732 -1.1770 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6483 -76.4348 -79.1290 -0.2484 -0.6132 -3.8655

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