GENERAL INFO

Title: 000051891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 4 N 3 O 2
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: -2500.89702001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8531 -6.0287 -0.5792 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4684 -118.1080 -134.5500 7.1814 -2.1874 1.9359

JOB |

Energies

Energy Value Units
SCF Done: -2500.89699876 Eh
Zero-point correction 0.155102 Eh
Thermal correction to Energy 0.173649 Eh
Thermal correction to Enthalpy 0.174593 Eh
Thermal correction to Gibbs Free Energy 0.103362 Eh
Sum of electronic and zero-point Energies -2500.741897 Eh
Sum of electronic and thermal Energies -2500.723350 Eh
Sum of electronic and thermal Enthalpies -2500.722406 Eh
Sum of electronic and thermal Free Energies -2500.793637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8818 -6.0276 -0.5480 6.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5933 -117.3760 -134.5628 -3.1698 -2.9074 1.3056

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