GENERAL INFO

Title: 000179071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110345
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: -2042.49261651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 1.1008 -3.0261 3.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1941 -118.9956 -131.9548 17.6451 15.1537 -0.1268

JOB |

Energies

Energy Value Units
SCF Done: -2042.49264265 Eh
Zero-point correction 0.173307 Eh
Thermal correction to Energy 0.190533 Eh
Thermal correction to Enthalpy 0.191478 Eh
Thermal correction to Gibbs Free Energy 0.125106 Eh
Sum of electronic and zero-point Energies -2042.319335 Eh
Sum of electronic and thermal Energies -2042.302109 Eh
Sum of electronic and thermal Enthalpies -2042.301165 Eh
Sum of electronic and thermal Free Energies -2042.367537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 2.3199 -2.2469 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3015 -118.7265 -128.8258 9.4011 21.8422 4.5280

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