GENERAL INFO

Title: 000079286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 N 2 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: -618.428086672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0524 5.7747 0.0000 6.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1749 -84.3599 -90.2518 9.0043 -0.0021 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -618.428039379 Eh
Zero-point correction 0.123295 Eh
Thermal correction to Energy 0.133632 Eh
Thermal correction to Enthalpy 0.134576 Eh
Thermal correction to Gibbs Free Energy 0.085618 Eh
Sum of electronic and zero-point Energies -618.304745 Eh
Sum of electronic and thermal Energies -618.294407 Eh
Sum of electronic and thermal Enthalpies -618.293463 Eh
Sum of electronic and thermal Free Energies -618.342422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7034 5.9463 0.0000 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4280 -84.4415 -90.2522 -15.3732 -0.0020 0.0008

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