GENERAL INFO

Title: 000138722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 2 N 2 O 4
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: -666.027257620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.4821 0.0002 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9573 -95.2243 -95.4066 0.0086 0.0029 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -666.027257620 Eh
Zero-point correction 0.079707 Eh
Thermal correction to Energy 0.090810 Eh
Thermal correction to Enthalpy 0.091754 Eh
Thermal correction to Gibbs Free Energy 0.039845 Eh
Sum of electronic and zero-point Energies -665.947551 Eh
Sum of electronic and thermal Energies -665.936448 Eh
Sum of electronic and thermal Enthalpies -665.935504 Eh
Sum of electronic and thermal Free Energies -665.987413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4821 -0.0008 -0.0002 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2475 -120.9573 -95.4066 -0.0032 0.0034 0.0029

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