GENERAL INFO

Title: 000267924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrN3O2
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: -983.022015861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -1.0504 -1.6719 2.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5384 -129.9971 -147.6748 0.9399 10.8437 -3.5898

JOB |

Energies

Energy Value Units
SCF Done: -983.022024968 Eh
Zero-point correction 0.275632 Eh
Thermal correction to Energy 0.295789 Eh
Thermal correction to Enthalpy 0.296733 Eh
Thermal correction to Gibbs Free Energy 0.224011 Eh
Sum of electronic and zero-point Energies -982.746393 Eh
Sum of electronic and thermal Energies -982.726236 Eh
Sum of electronic and thermal Enthalpies -982.725292 Eh
Sum of electronic and thermal Free Energies -982.798014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0908 -1.1825 1.6735 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3813 -130.0582 -140.8595 -1.4784 12.6977 2.6430

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