GENERAL INFO

Title: 000273766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Br4N2O5
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: -1036.70392602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4503 1.9790 0.7538 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4232 -191.6938 -165.8339 -5.9275 -0.0592 0.2868

JOB |

Energies

Energy Value Units
SCF Done: -1036.70394785 Eh
Zero-point correction 0.169799 Eh
Thermal correction to Energy 0.193454 Eh
Thermal correction to Enthalpy 0.194398 Eh
Thermal correction to Gibbs Free Energy 0.110662 Eh
Sum of electronic and zero-point Energies -1036.534148 Eh
Sum of electronic and thermal Energies -1036.510494 Eh
Sum of electronic and thermal Enthalpies -1036.509550 Eh
Sum of electronic and thermal Free Energies -1036.593286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5826 0.5442 1.7311 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6534 -165.7568 -192.4890 0.4593 3.5195 2.7402

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