GENERAL INFO

Title: 000137097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 1 O 1
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: -411.976448994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0146 1.3172 -0.0640 4.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8609 -61.1059 -68.5494 -1.3521 0.0481 0.6680

JOB |

Energies

Energy Value Units
SCF Done: -411.976521603 Eh
Zero-point correction 0.091322 Eh
Thermal correction to Energy 0.099335 Eh
Thermal correction to Enthalpy 0.100279 Eh
Thermal correction to Gibbs Free Energy 0.056800 Eh
Sum of electronic and zero-point Energies -411.885200 Eh
Sum of electronic and thermal Energies -411.877187 Eh
Sum of electronic and thermal Enthalpies -411.876243 Eh
Sum of electronic and thermal Free Energies -411.919722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2100 0.3645 0.0025 4.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8673 -61.6311 -68.6324 6.3758 0.0742 -0.0506

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