GENERAL INFO

Title: 000061516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44803
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: -542.560685959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2358 0.1921 -1.5858 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8727 -75.3075 -87.0585 1.0283 -5.6815 -0.4431

JOB |

Energies

Energy Value Units
SCF Done: -542.560684057 Eh
Zero-point correction 0.268777 Eh
Thermal correction to Energy 0.282776 Eh
Thermal correction to Enthalpy 0.283720 Eh
Thermal correction to Gibbs Free Energy 0.227064 Eh
Sum of electronic and zero-point Energies -542.291907 Eh
Sum of electronic and thermal Energies -542.277908 Eh
Sum of electronic and thermal Enthalpies -542.276964 Eh
Sum of electronic and thermal Free Energies -542.333620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2462 -0.1861 -1.5783 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3269 -75.3087 -87.1254 0.9799 5.2320 0.4842

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