GENERAL INFO

Title: 000270698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br3N2O3
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: -872.592530891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1974 -2.9228 -0.1187 3.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4883 -139.8642 -153.1578 -12.1524 -0.6052 0.5443

JOB |

Energies

Energy Value Units
SCF Done: -872.592517452 Eh
Zero-point correction 0.153985 Eh
Thermal correction to Energy 0.172429 Eh
Thermal correction to Enthalpy 0.173373 Eh
Thermal correction to Gibbs Free Energy 0.103014 Eh
Sum of electronic and zero-point Energies -872.438532 Eh
Sum of electronic and thermal Energies -872.420089 Eh
Sum of electronic and thermal Enthalpies -872.419145 Eh
Sum of electronic and thermal Free Energies -872.489503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2775 -2.8633 -0.0026 3.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7309 -141.2743 -153.1800 12.8518 -0.0329 -0.0143

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