GENERAL INFO

Title: 000280563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrN2O2
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: -618.428685506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7638 1.4816 -0.0234 3.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2976 -84.9450 -93.6973 -14.1540 -2.0510 1.5793

JOB |

Energies

Energy Value Units
SCF Done: -618.428708381 Eh
Zero-point correction 0.123581 Eh
Thermal correction to Energy 0.134782 Eh
Thermal correction to Enthalpy 0.135727 Eh
Thermal correction to Gibbs Free Energy 0.084793 Eh
Sum of electronic and zero-point Energies -618.305127 Eh
Sum of electronic and thermal Energies -618.293926 Eh
Sum of electronic and thermal Enthalpies -618.292982 Eh
Sum of electronic and thermal Free Energies -618.343915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4157 -1.9996 -0.0102 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5537 -90.8248 -93.7709 12.1955 2.1693 0.8783

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