GENERAL INFO

Title: 000143225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.432352592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5300 -2.8040 -0.2192 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1313 -72.9217 -82.2997 -5.2819 -0.9457 0.9257

JOB |

Energies

Energy Value Units
SCF Done: -578.432348815 Eh
Zero-point correction 0.244597 Eh
Thermal correction to Energy 0.258607 Eh
Thermal correction to Enthalpy 0.259551 Eh
Thermal correction to Gibbs Free Energy 0.203287 Eh
Sum of electronic and zero-point Energies -578.187752 Eh
Sum of electronic and thermal Energies -578.173742 Eh
Sum of electronic and thermal Enthalpies -578.172798 Eh
Sum of electronic and thermal Free Energies -578.229062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 -2.8035 0.3150 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0817 -73.5328 -82.1692 5.3474 -1.6930 -1.1915

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