GENERAL INFO

Title: 000233464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138708
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: -542.526698976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9256 -1.6106 0.0010 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5758 -83.2875 -74.9818 7.7063 -0.0046 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -542.526698293 Eh
Zero-point correction 0.272058 Eh
Thermal correction to Energy 0.284372 Eh
Thermal correction to Enthalpy 0.285317 Eh
Thermal correction to Gibbs Free Energy 0.233988 Eh
Sum of electronic and zero-point Energies -542.254640 Eh
Sum of electronic and thermal Energies -542.242326 Eh
Sum of electronic and thermal Enthalpies -542.241382 Eh
Sum of electronic and thermal Free Energies -542.292711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9192 1.6182 0.0000 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2806 -83.3342 -74.9819 7.5999 0.0002 0.0002

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