GENERAL INFO

Title: 000259924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2NO3
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: -804.505930170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3870 -0.4160 0.0512 0.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5382 -141.7141 -127.3358 9.9236 1.0139 0.0847

JOB |

Energies

Energy Value Units
SCF Done: -804.505881584 Eh
Zero-point correction 0.146968 Eh
Thermal correction to Energy 0.162645 Eh
Thermal correction to Enthalpy 0.163589 Eh
Thermal correction to Gibbs Free Energy 0.100575 Eh
Sum of electronic and zero-point Energies -804.358914 Eh
Sum of electronic and thermal Energies -804.343237 Eh
Sum of electronic and thermal Enthalpies -804.342293 Eh
Sum of electronic and thermal Free Energies -804.405307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 -0.4476 -0.0485 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0495 -143.4670 -127.3420 -8.3784 1.0367 0.0732

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