GENERAL INFO

Title: 000003796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 2 N 3 O 3
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: -1032.87110922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6692 2.9918 0.2296 4.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6503 -156.8861 -159.9192 -23.7950 -5.9472 -4.4108

JOB |

Energies

Energy Value Units
SCF Done: -1032.87117102 Eh
Zero-point correction 0.262435 Eh
Thermal correction to Energy 0.285313 Eh
Thermal correction to Enthalpy 0.286257 Eh
Thermal correction to Gibbs Free Energy 0.207454 Eh
Sum of electronic and zero-point Energies -1032.608736 Eh
Sum of electronic and thermal Energies -1032.585858 Eh
Sum of electronic and thermal Enthalpies -1032.584914 Eh
Sum of electronic and thermal Free Energies -1032.663717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7652 2.8793 -0.0161 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5597 -160.2237 -158.6026 27.4832 -3.4833 3.7025

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