GENERAL INFO

Title: 000221819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrCl2NO
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: -1562.67674817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9625 1.2545 1.3245 2.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5723 -130.1482 -122.3226 0.1932 8.7989 0.7681

JOB |

Energies

Energy Value Units
SCF Done: -1562.67674636 Eh
Zero-point correction 0.175247 Eh
Thermal correction to Energy 0.191496 Eh
Thermal correction to Enthalpy 0.192441 Eh
Thermal correction to Gibbs Free Energy 0.127771 Eh
Sum of electronic and zero-point Energies -1562.501499 Eh
Sum of electronic and thermal Energies -1562.485250 Eh
Sum of electronic and thermal Enthalpies -1562.484306 Eh
Sum of electronic and thermal Free Energies -1562.548976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 1.3376 1.1324 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6167 -122.6302 -130.6016 -7.7036 1.7496 0.6612

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