GENERAL INFO

Title: 000100667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 O 4
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: -676.587121986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8236 -2.7532 -0.6882 4.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2329 -88.2464 -88.5948 -8.5121 0.0921 0.7183

JOB |

Energies

Energy Value Units
SCF Done: -676.587100171 Eh
Zero-point correction 0.130683 Eh
Thermal correction to Energy 0.143678 Eh
Thermal correction to Enthalpy 0.144622 Eh
Thermal correction to Gibbs Free Energy 0.085628 Eh
Sum of electronic and zero-point Energies -676.456418 Eh
Sum of electronic and thermal Energies -676.443422 Eh
Sum of electronic and thermal Enthalpies -676.442478 Eh
Sum of electronic and thermal Free Energies -676.501472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5356 3.1329 0.5954 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9672 -85.9383 -88.4539 -1.6979 -0.5544 1.0299

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