GENERAL INFO

Title: 000179069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2042.49660232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4300 -0.8600 -2.8736 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4209 -121.4962 -129.4597 11.8245 13.0992 -5.3811

JOB |

Energies

Energy Value Units
SCF Done: -2042.49658075 Eh
Zero-point correction 0.173115 Eh
Thermal correction to Energy 0.190391 Eh
Thermal correction to Enthalpy 0.191335 Eh
Thermal correction to Gibbs Free Energy 0.124892 Eh
Sum of electronic and zero-point Energies -2042.323466 Eh
Sum of electronic and thermal Energies -2042.306190 Eh
Sum of electronic and thermal Enthalpies -2042.305246 Eh
Sum of electronic and thermal Free Energies -2042.371689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 -2.0119 -2.2333 3.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1454 -120.6322 -128.6831 -6.1185 -17.6606 -4.5007

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