GENERAL INFO

Title: 000179061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110362
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: -2042.49622682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3536 1.8361 -2.2389 2.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2859 -125.5659 -130.5917 0.7392 -19.4866 2.9032

JOB |

Energies

Energy Value Units
SCF Done: -2042.49619650 Eh
Zero-point correction 0.173216 Eh
Thermal correction to Energy 0.190439 Eh
Thermal correction to Enthalpy 0.191383 Eh
Thermal correction to Gibbs Free Energy 0.125304 Eh
Sum of electronic and zero-point Energies -2042.322981 Eh
Sum of electronic and thermal Energies -2042.305758 Eh
Sum of electronic and thermal Enthalpies -2042.304814 Eh
Sum of electronic and thermal Free Energies -2042.370893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 0.4572 -2.8600 2.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3386 -122.1022 -130.5062 -11.6940 -18.0012 1.8218

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