GENERAL INFO

Title: 000221811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130481
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: -959.136219094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1219 3.0326 -0.4132 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1126 -142.4961 -116.0103 4.3985 -0.8982 3.2227

JOB |

Energies

Energy Value Units
SCF Done: -959.136206116 Eh
Zero-point correction 0.173352 Eh
Thermal correction to Energy 0.190605 Eh
Thermal correction to Enthalpy 0.191549 Eh
Thermal correction to Gibbs Free Energy 0.124063 Eh
Sum of electronic and zero-point Energies -958.962854 Eh
Sum of electronic and thermal Energies -958.945601 Eh
Sum of electronic and thermal Enthalpies -958.944657 Eh
Sum of electronic and thermal Free Energies -959.012143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5572 -2.0407 -0.7464 5.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1919 -144.2445 -116.5149 2.8497 -1.5121 -4.8140

Report data Creative Commons License
This HTML file Creative Commons License