GENERAL INFO

Title: 000275205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7BrN2O5
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: -959.136215052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0246 3.1445 -2.0057 7.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1339 -141.8419 -119.5103 6.5648 -6.3948 0.9640

JOB |

Energies

Energy Value Units
SCF Done: -959.136273483 Eh
Zero-point correction 0.173364 Eh
Thermal correction to Energy 0.190606 Eh
Thermal correction to Enthalpy 0.191550 Eh
Thermal correction to Gibbs Free Energy 0.124076 Eh
Sum of electronic and zero-point Energies -958.962909 Eh
Sum of electronic and thermal Energies -958.945667 Eh
Sum of electronic and thermal Enthalpies -958.944723 Eh
Sum of electronic and thermal Free Energies -959.012198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1351 -0.3102 3.5308 7.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8936 -141.5443 -120.2094 -1.5255 2.3639 10.2183

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