GENERAL INFO

Title: 000270259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO2
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: -488.361250627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -0.7549 -0.0185 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2773 -66.2718 -76.7082 -1.2501 0.2760 0.2804

JOB |

Energies

Energy Value Units
SCF Done: -488.361261336 Eh
Zero-point correction 0.119655 Eh
Thermal correction to Energy 0.129422 Eh
Thermal correction to Enthalpy 0.130367 Eh
Thermal correction to Gibbs Free Energy 0.083460 Eh
Sum of electronic and zero-point Energies -488.241606 Eh
Sum of electronic and thermal Energies -488.231839 Eh
Sum of electronic and thermal Enthalpies -488.230895 Eh
Sum of electronic and thermal Free Energies -488.277801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5298 0.6438 -0.0037 0.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6930 -66.6869 -76.7256 -1.9832 -0.0163 0.0094

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