GENERAL INFO

Title: 000289814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16BrCl4NO5
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: -3168.52419989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7695 0.1861 -3.4373 4.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8055 -234.3278 -226.5819 23.5343 19.2063 -2.9101

JOB |

Energies

Energy Value Units
SCF Done: -3168.52414406 Eh
Zero-point correction 0.336453 Eh
Thermal correction to Energy 0.369767 Eh
Thermal correction to Enthalpy 0.370711 Eh
Thermal correction to Gibbs Free Energy 0.266359 Eh
Sum of electronic and zero-point Energies -3168.187691 Eh
Sum of electronic and thermal Energies -3168.154378 Eh
Sum of electronic and thermal Enthalpies -3168.153433 Eh
Sum of electronic and thermal Free Energies -3168.257785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3366 -0.9104 3.6378 4.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5528 -229.9115 -222.3496 -26.6880 11.6748 -2.7752

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