GENERAL INFO

Title: 000125225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 N 2 O 2
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: -658.964115439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5988 -3.0908 0.7541 3.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0539 -97.8404 -97.2022 3.7982 8.1470 -9.1246

JOB |

Energies

Energy Value Units
SCF Done: -658.964129358 Eh
Zero-point correction 0.174198 Eh
Thermal correction to Energy 0.187447 Eh
Thermal correction to Enthalpy 0.188391 Eh
Thermal correction to Gibbs Free Energy 0.130414 Eh
Sum of electronic and zero-point Energies -658.789931 Eh
Sum of electronic and thermal Energies -658.776683 Eh
Sum of electronic and thermal Enthalpies -658.775738 Eh
Sum of electronic and thermal Free Energies -658.833716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5125 3.4970 -0.4305 3.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6648 -95.5631 -99.0146 -5.9976 -4.9149 -11.5569

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