GENERAL INFO

Title: 000271280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172176
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: -618.420364840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0322 4.3966 -0.0013 4.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8629 -75.5364 -95.2590 -0.2308 -0.0015 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -618.420288920 Eh
Zero-point correction 0.123335 Eh
Thermal correction to Energy 0.133800 Eh
Thermal correction to Enthalpy 0.134744 Eh
Thermal correction to Gibbs Free Energy 0.085945 Eh
Sum of electronic and zero-point Energies -618.296954 Eh
Sum of electronic and thermal Energies -618.286489 Eh
Sum of electronic and thermal Enthalpies -618.285545 Eh
Sum of electronic and thermal Free Energies -618.334344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8419 -0.1391 -0.0007 4.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8904 -94.8303 -95.2580 10.3783 -0.0014 -0.0018

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