GENERAL INFO

Title: 000250354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157385
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: -959.135737018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 -0.0359 4.9023 4.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0152 -137.4174 -124.2888 -22.9387 -4.2122 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -959.135719738 Eh
Zero-point correction 0.173290 Eh
Thermal correction to Energy 0.190532 Eh
Thermal correction to Enthalpy 0.191477 Eh
Thermal correction to Gibbs Free Energy 0.124138 Eh
Sum of electronic and zero-point Energies -958.962429 Eh
Sum of electronic and thermal Energies -958.945187 Eh
Sum of electronic and thermal Enthalpies -958.944243 Eh
Sum of electronic and thermal Free Energies -959.011582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8810 -0.5769 -4.8720 4.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4570 -143.7809 -125.2262 20.2753 -10.2527 -0.5277

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