GENERAL INFO

Title: 000007429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 N 1 O 3
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: -536.907951284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0391 1.6066 -0.0008 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0836 -83.4798 -87.4062 5.9510 0.0042 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -536.907950600 Eh
Zero-point correction 0.083410 Eh
Thermal correction to Energy 0.094545 Eh
Thermal correction to Enthalpy 0.095489 Eh
Thermal correction to Gibbs Free Energy 0.043774 Eh
Sum of electronic and zero-point Energies -536.824541 Eh
Sum of electronic and thermal Energies -536.813406 Eh
Sum of electronic and thermal Enthalpies -536.812462 Eh
Sum of electronic and thermal Free Energies -536.864176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 -4.0126 -0.0008 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3799 -104.4442 -87.4062 -4.3191 -0.0001 -0.0053

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