GENERAL INFO

Title: 000035305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Br 3 Cl 2 N 5
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: -1848.38343842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 5.0611 0.7148 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8471 -174.9227 -196.6176 0.0216 -0.0068 1.0527

JOB |

Energies

Energy Value Units
SCF Done: -1848.38335802 Eh
Zero-point correction 0.233305 Eh
Thermal correction to Energy 0.257930 Eh
Thermal correction to Enthalpy 0.258874 Eh
Thermal correction to Gibbs Free Energy 0.171877 Eh
Sum of electronic and zero-point Energies -1848.150053 Eh
Sum of electronic and thermal Energies -1848.125428 Eh
Sum of electronic and thermal Enthalpies -1848.124484 Eh
Sum of electronic and thermal Free Energies -1848.211481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -5.1118 0.0062 5.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8474 -164.4333 -196.4810 -0.0070 -0.0047 -1.6158

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