GENERAL INFO

Title: 000263043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O
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: -542.564421521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4533 1.0866 0.0834 1.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9437 -72.2782 -83.6775 5.7481 1.5088 1.7297

JOB |

Energies

Energy Value Units
SCF Done: -542.564420899 Eh
Zero-point correction 0.267441 Eh
Thermal correction to Energy 0.281186 Eh
Thermal correction to Enthalpy 0.282130 Eh
Thermal correction to Gibbs Free Energy 0.227922 Eh
Sum of electronic and zero-point Energies -542.296980 Eh
Sum of electronic and thermal Energies -542.283235 Eh
Sum of electronic and thermal Enthalpies -542.282291 Eh
Sum of electronic and thermal Free Energies -542.336499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4711 1.0791 0.0836 1.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1691 -72.0141 -83.7318 5.7374 1.3981 1.6111

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