GENERAL INFO

Title: 000121797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92289
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: -578.421203850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 1.6068 0.7191 1.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5742 -80.2916 -81.9359 -3.0857 -2.9959 -3.9875

JOB |

Energies

Energy Value Units
SCF Done: -578.421227098 Eh
Zero-point correction 0.243870 Eh
Thermal correction to Energy 0.257915 Eh
Thermal correction to Enthalpy 0.258859 Eh
Thermal correction to Gibbs Free Energy 0.201817 Eh
Sum of electronic and zero-point Energies -578.177357 Eh
Sum of electronic and thermal Energies -578.163312 Eh
Sum of electronic and thermal Enthalpies -578.162368 Eh
Sum of electronic and thermal Free Energies -578.219410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 1.6925 -0.2976 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4011 -81.6382 -79.7500 4.3220 -2.6432 3.4534

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