GENERAL INFO

Title: 000132386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 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: -676.607433755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4581 4.7825 1.9364 6.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9416 -94.3560 -90.3287 -0.6187 3.4593 1.8351

JOB |

Energies

Energy Value Units
SCF Done: -676.607402887 Eh
Zero-point correction 0.131776 Eh
Thermal correction to Energy 0.144563 Eh
Thermal correction to Enthalpy 0.145507 Eh
Thermal correction to Gibbs Free Energy 0.089383 Eh
Sum of electronic and zero-point Energies -676.475627 Eh
Sum of electronic and thermal Energies -676.462840 Eh
Sum of electronic and thermal Enthalpies -676.461896 Eh
Sum of electronic and thermal Free Energies -676.518020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6649 -5.1553 2.2141 6.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9788 -96.1270 -88.5554 -5.5751 -1.2311 -0.7939

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