GENERAL INFO

Title: 000254262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO3
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: -754.851126408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5573 -1.4795 -0.2320 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9998 -104.0618 -104.4637 5.5682 4.8077 -3.3207

JOB |

Energies

Energy Value Units
SCF Done: -754.851110690 Eh
Zero-point correction 0.172664 Eh
Thermal correction to Energy 0.187068 Eh
Thermal correction to Enthalpy 0.188013 Eh
Thermal correction to Gibbs Free Energy 0.127836 Eh
Sum of electronic and zero-point Energies -754.678447 Eh
Sum of electronic and thermal Energies -754.664042 Eh
Sum of electronic and thermal Enthalpies -754.663098 Eh
Sum of electronic and thermal Free Energies -754.723275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3651 1.9875 0.0838 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9213 -105.6739 -103.8939 -11.5899 -3.7081 -3.6553

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