GENERAL INFO

Title: 000013704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 N 3 O 1
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: -1928.29333417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 0.4736 -0.0990 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6403 -107.5712 -105.3321 -12.1802 -0.2445 -1.0767

JOB |

Energies

Energy Value Units
SCF Done: -1928.29325411 Eh
Zero-point correction 0.151778 Eh
Thermal correction to Energy 0.167104 Eh
Thermal correction to Enthalpy 0.168048 Eh
Thermal correction to Gibbs Free Energy 0.105731 Eh
Sum of electronic and zero-point Energies -1928.141477 Eh
Sum of electronic and thermal Energies -1928.126150 Eh
Sum of electronic and thermal Enthalpies -1928.125206 Eh
Sum of electronic and thermal Free Energies -1928.187523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3335 0.1159 -0.1099 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8282 -103.6817 -105.3510 -11.2277 -0.6238 -0.9785

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