GENERAL INFO

Title: 000108437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Br 1 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: -935.920479247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 3.4229 -0.6432 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8610 -155.0327 -142.5862 19.5513 -2.3462 7.0766

JOB |

Energies

Energy Value Units
SCF Done: -935.920487051 Eh
Zero-point correction 0.320124 Eh
Thermal correction to Energy 0.339961 Eh
Thermal correction to Enthalpy 0.340906 Eh
Thermal correction to Gibbs Free Energy 0.268356 Eh
Sum of electronic and zero-point Energies -935.600363 Eh
Sum of electronic and thermal Energies -935.580526 Eh
Sum of electronic and thermal Enthalpies -935.579582 Eh
Sum of electronic and thermal Free Energies -935.652131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -3.4136 0.7635 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5499 -154.0772 -143.1530 -23.3875 4.3341 7.5660

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