GENERAL INFO

Title: 000032445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 N 3
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: -3232.49023505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2867 2.8348 0.0011 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1929 -136.4650 -137.6875 -5.9026 -0.0059 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3232.49023939 Eh
Zero-point correction 0.142225 Eh
Thermal correction to Energy 0.160388 Eh
Thermal correction to Enthalpy 0.161332 Eh
Thermal correction to Gibbs Free Energy 0.092104 Eh
Sum of electronic and zero-point Energies -3232.348015 Eh
Sum of electronic and thermal Energies -3232.329851 Eh
Sum of electronic and thermal Enthalpies -3232.328907 Eh
Sum of electronic and thermal Free Energies -3232.398135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 3.0470 -0.0008 3.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0182 -132.1136 -137.6868 3.0805 -0.0105 0.0012

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