GENERAL INFO

Title: 000178462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 2 N 2 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: -443.162419821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1198 1.5597 -0.0228 1.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5676 -87.9452 -82.0277 -12.9033 1.1930 -1.9054

JOB |

Energies

Energy Value Units
SCF Done: -443.162390908 Eh
Zero-point correction 0.113204 Eh
Thermal correction to Energy 0.124970 Eh
Thermal correction to Enthalpy 0.125914 Eh
Thermal correction to Gibbs Free Energy 0.072771 Eh
Sum of electronic and zero-point Energies -443.049186 Eh
Sum of electronic and thermal Energies -443.037421 Eh
Sum of electronic and thermal Enthalpies -443.036477 Eh
Sum of electronic and thermal Free Energies -443.089620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5157 1.4769 0.0084 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5211 -94.2566 -82.3178 -5.3227 0.0135 0.0250

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