GENERAL INFO

Title: 000253277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrNO2
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: -372.920358496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5347 -1.5994 1.4899 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2010 -58.5216 -55.1973 -5.5271 -0.5684 2.0159

JOB |

Energies

Energy Value Units
SCF Done: -372.920336917 Eh
Zero-point correction 0.076031 Eh
Thermal correction to Energy 0.085149 Eh
Thermal correction to Enthalpy 0.086093 Eh
Thermal correction to Gibbs Free Energy 0.039505 Eh
Sum of electronic and zero-point Energies -372.844306 Eh
Sum of electronic and thermal Energies -372.835188 Eh
Sum of electronic and thermal Enthalpies -372.834244 Eh
Sum of electronic and thermal Free Energies -372.880832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 -3.0410 -2.0970 5.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7539 -64.0785 -56.6628 1.9795 -1.5778 -3.9986

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