GENERAL INFO

Title: 000299449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188044
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: -542.551199153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7834 -0.0006 -1.3542 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9821 -73.4774 -83.0724 -0.0032 -4.1420 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -542.551198821 Eh
Zero-point correction 0.267217 Eh
Thermal correction to Energy 0.282329 Eh
Thermal correction to Enthalpy 0.283273 Eh
Thermal correction to Gibbs Free Energy 0.225334 Eh
Sum of electronic and zero-point Energies -542.283982 Eh
Sum of electronic and thermal Energies -542.268870 Eh
Sum of electronic and thermal Enthalpies -542.267926 Eh
Sum of electronic and thermal Free Energies -542.325865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7938 0.0004 1.3481 1.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0725 -73.4775 -83.1421 0.0019 3.9018 -0.0010

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