GENERAL INFO

Title: 000026853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 1 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: -487.146768043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5738 1.5205 -0.0001 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3468 -60.0943 -74.1939 -6.1493 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -487.146802801 Eh
Zero-point correction 0.097669 Eh
Thermal correction to Energy 0.106246 Eh
Thermal correction to Enthalpy 0.107190 Eh
Thermal correction to Gibbs Free Energy 0.062733 Eh
Sum of electronic and zero-point Energies -487.049134 Eh
Sum of electronic and thermal Energies -487.040557 Eh
Sum of electronic and thermal Enthalpies -487.039613 Eh
Sum of electronic and thermal Free Energies -487.084070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7112 -1.2590 -0.0001 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9251 -59.5258 -74.1942 -4.5279 -0.0004 0.0008

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