GENERAL INFO

Title: 000052313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -580.584180243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6009 1.1870 0.0547 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4764 -82.3790 -84.0099 3.3365 -1.1033 0.6025

JOB |

Energies

Energy Value Units
SCF Done: -580.584163346 Eh
Zero-point correction 0.272699 Eh
Thermal correction to Energy 0.286763 Eh
Thermal correction to Enthalpy 0.287708 Eh
Thermal correction to Gibbs Free Energy 0.232254 Eh
Sum of electronic and zero-point Energies -580.311464 Eh
Sum of electronic and thermal Energies -580.297400 Eh
Sum of electronic and thermal Enthalpies -580.296456 Eh
Sum of electronic and thermal Free Energies -580.351910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6613 1.0875 0.1781 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6845 -81.9714 -84.0583 -2.9108 -1.9390 0.0437

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