GENERAL INFO

Title: 000239378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14BrNO2
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: -1063.87237465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5170 1.6301 -3.1665 3.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6245 -148.9928 -163.4638 -6.5188 11.0523 1.3073

JOB |

Energies

Energy Value Units
SCF Done: -1063.87232415 Eh
Zero-point correction 0.295287 Eh
Thermal correction to Energy 0.315695 Eh
Thermal correction to Enthalpy 0.316639 Eh
Thermal correction to Gibbs Free Energy 0.245291 Eh
Sum of electronic and zero-point Energies -1063.577037 Eh
Sum of electronic and thermal Energies -1063.556629 Eh
Sum of electronic and thermal Enthalpies -1063.555685 Eh
Sum of electronic and thermal Free Energies -1063.627033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 2.8975 2.1324 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5891 -149.4380 -156.5276 11.2934 8.9076 -3.2286

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