GENERAL INFO

Title: 000249919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152944
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: -542.562019152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2209 -1.3023 0.3697 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5936 -71.1731 -82.4860 -4.4998 0.2045 -2.5512

JOB |

Energies

Energy Value Units
SCF Done: -542.562013304 Eh
Zero-point correction 0.268215 Eh
Thermal correction to Energy 0.283090 Eh
Thermal correction to Enthalpy 0.284034 Eh
Thermal correction to Gibbs Free Energy 0.224720 Eh
Sum of electronic and zero-point Energies -542.293798 Eh
Sum of electronic and thermal Energies -542.278923 Eh
Sum of electronic and thermal Enthalpies -542.277979 Eh
Sum of electronic and thermal Free Energies -542.337294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3202 -1.2981 0.3067 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0020 -71.4207 -82.7709 -4.5755 -0.0004 -1.8522

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