GENERAL INFO

Title: 000002453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 2 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: -502.059337488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 -0.9810 0.0000 1.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8175 -97.7981 -96.7447 -2.9241 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -502.059305407 Eh
Zero-point correction 0.116248 Eh
Thermal correction to Energy 0.127357 Eh
Thermal correction to Enthalpy 0.128302 Eh
Thermal correction to Gibbs Free Energy 0.077187 Eh
Sum of electronic and zero-point Energies -501.943058 Eh
Sum of electronic and thermal Energies -501.931948 Eh
Sum of electronic and thermal Enthalpies -501.931004 Eh
Sum of electronic and thermal Free Energies -501.982118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9982 -0.5556 0.0000 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1518 -95.7721 -96.7445 8.7700 0.0001 0.0001

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