GENERAL INFO

Title: 000197150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 3 N 2 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: -609.566817992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7604 -0.4825 -0.2633 5.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6562 -116.7598 -114.9353 0.0785 1.0252 4.2482

JOB |

Energies

Energy Value Units
SCF Done: -609.566798126 Eh
Zero-point correction 0.162843 Eh
Thermal correction to Energy 0.180055 Eh
Thermal correction to Enthalpy 0.180999 Eh
Thermal correction to Gibbs Free Energy 0.111894 Eh
Sum of electronic and zero-point Energies -609.403955 Eh
Sum of electronic and thermal Energies -609.386743 Eh
Sum of electronic and thermal Enthalpies -609.385799 Eh
Sum of electronic and thermal Free Energies -609.454904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6886 -1.0417 -0.2104 5.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7247 -115.2126 -116.9206 -0.7521 1.7083 -4.1142

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