GENERAL INFO

Title: 000002867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Br 1 N 3 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: -1097.24492747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1885 -2.9698 3.4784 5.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9723 -154.6233 -151.6369 6.1470 -2.4324 -15.2294

JOB |

Energies

Energy Value Units
SCF Done: -1097.24496556 Eh
Zero-point correction 0.295213 Eh
Thermal correction to Energy 0.316911 Eh
Thermal correction to Enthalpy 0.317855 Eh
Thermal correction to Gibbs Free Energy 0.240643 Eh
Sum of electronic and zero-point Energies -1096.949753 Eh
Sum of electronic and thermal Energies -1096.928054 Eh
Sum of electronic and thermal Enthalpies -1096.927110 Eh
Sum of electronic and thermal Free Energies -1097.004322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5304 4.3152 0.0216 5.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6111 -135.5406 -168.6460 -0.1492 -0.9121 0.0473

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