GENERAL INFO

Title: 000023014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16357
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: -578.433731534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1278 -0.9506 1.1771 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3464 -70.1891 -82.0193 1.2518 -3.0666 6.7669

JOB |

Energies

Energy Value Units
SCF Done: -578.433701048 Eh
Zero-point correction 0.244775 Eh
Thermal correction to Energy 0.258288 Eh
Thermal correction to Enthalpy 0.259233 Eh
Thermal correction to Gibbs Free Energy 0.203290 Eh
Sum of electronic and zero-point Energies -578.188926 Eh
Sum of electronic and thermal Energies -578.175413 Eh
Sum of electronic and thermal Enthalpies -578.174468 Eh
Sum of electronic and thermal Free Energies -578.230411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2110 -0.5387 -1.2795 2.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0935 -68.3982 -83.2398 -0.1605 -3.7741 -4.4514

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