GENERAL INFO

Title: 000070009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 2 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: -517.067907451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5054 3.1041 -0.0036 3.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0318 -81.8303 -89.3745 -4.9984 0.0119 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -517.067942159 Eh
Zero-point correction 0.096800 Eh
Thermal correction to Energy 0.107893 Eh
Thermal correction to Enthalpy 0.108837 Eh
Thermal correction to Gibbs Free Energy 0.057423 Eh
Sum of electronic and zero-point Energies -516.971143 Eh
Sum of electronic and thermal Energies -516.960049 Eh
Sum of electronic and thermal Enthalpies -516.959105 Eh
Sum of electronic and thermal Free Energies -517.010519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3292 -3.2389 0.0039 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5624 -104.1061 -89.3745 -1.8741 -0.0124 0.0119

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