GENERAL INFO

Title: 000214643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrNO3
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: -677.654513306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3470 6.9483 -0.0012 6.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4560 -92.2825 -97.1949 -8.8015 0.0028 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -677.654509977 Eh
Zero-point correction 0.140567 Eh
Thermal correction to Energy 0.153207 Eh
Thermal correction to Enthalpy 0.154151 Eh
Thermal correction to Gibbs Free Energy 0.100014 Eh
Sum of electronic and zero-point Energies -677.513943 Eh
Sum of electronic and thermal Energies -677.501303 Eh
Sum of electronic and thermal Enthalpies -677.500359 Eh
Sum of electronic and thermal Free Energies -677.554496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2013 -6.9542 -0.0013 6.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4806 -93.0913 -97.1948 -15.8794 -0.0041 0.0035

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