GENERAL INFO

Title: 000232116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2ClN2O4
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: -1395.51340938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5353 0.0012 1.2480 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6067 -150.2994 -146.1948 0.0197 11.0742 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1395.51341751 Eh
Zero-point correction 0.179044 Eh
Thermal correction to Energy 0.198608 Eh
Thermal correction to Enthalpy 0.199552 Eh
Thermal correction to Gibbs Free Energy 0.126602 Eh
Sum of electronic and zero-point Energies -1395.334373 Eh
Sum of electronic and thermal Energies -1395.314810 Eh
Sum of electronic and thermal Enthalpies -1395.313866 Eh
Sum of electronic and thermal Free Energies -1395.386815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5485 0.0016 -1.2098 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4138 -150.2991 -146.4905 -0.0246 11.3728 -0.0081

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