GENERAL INFO

Title: 000245494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO4
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: -676.585451755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2380 0.8879 -0.1597 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8834 -81.7348 -88.7441 -18.6762 -2.9461 -0.1372

JOB |

Energies

Energy Value Units
SCF Done: -676.585482397 Eh
Zero-point correction 0.130590 Eh
Thermal correction to Energy 0.143914 Eh
Thermal correction to Enthalpy 0.144858 Eh
Thermal correction to Gibbs Free Energy 0.087494 Eh
Sum of electronic and zero-point Energies -676.454892 Eh
Sum of electronic and thermal Energies -676.441569 Eh
Sum of electronic and thermal Enthalpies -676.440625 Eh
Sum of electronic and thermal Free Energies -676.497989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3885 0.2417 -0.2420 2.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4652 -70.5215 -88.7084 -3.4201 1.1305 -0.2806

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