GENERAL INFO

Title: 000260370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Br2N3O2
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: -955.235588851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0154 -0.8478 0.4758 8.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1197 -145.2507 -146.6655 -1.3804 3.9208 -7.3301

JOB |

Energies

Energy Value Units
SCF Done: -955.235643150 Eh
Zero-point correction 0.213078 Eh
Thermal correction to Energy 0.232762 Eh
Thermal correction to Enthalpy 0.233706 Eh
Thermal correction to Gibbs Free Energy 0.160568 Eh
Sum of electronic and zero-point Energies -955.022565 Eh
Sum of electronic and thermal Energies -955.002881 Eh
Sum of electronic and thermal Enthalpies -955.001937 Eh
Sum of electronic and thermal Free Energies -955.075075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9518 1.2730 -0.5888 8.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1959 -145.4219 -147.4628 -5.4504 0.8780 -7.1730

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