GENERAL INFO

Title: 000224462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131001
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: -488.349482122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -4.2805 -2.2095 4.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6838 -71.0718 -74.0221 8.9984 4.8945 3.9004

JOB |

Energies

Energy Value Units
SCF Done: -488.349471690 Eh
Zero-point correction 0.119073 Eh
Thermal correction to Energy 0.129140 Eh
Thermal correction to Enthalpy 0.130084 Eh
Thermal correction to Gibbs Free Energy 0.082381 Eh
Sum of electronic and zero-point Energies -488.230399 Eh
Sum of electronic and thermal Energies -488.220332 Eh
Sum of electronic and thermal Enthalpies -488.219387 Eh
Sum of electronic and thermal Free Energies -488.267090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8470 4.7473 0.0144 4.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9300 -63.2922 -76.5992 13.8352 -0.0006 0.0750

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