GENERAL INFO

Title: 000286429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO3
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: -2158.26508111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8633 -3.6052 0.7381 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8216 -147.0590 -133.6503 5.2303 2.6459 1.8036

JOB |

Energies

Energy Value Units
SCF Done: -2158.26508916 Eh
Zero-point correction 0.160090 Eh
Thermal correction to Energy 0.177294 Eh
Thermal correction to Enthalpy 0.178238 Eh
Thermal correction to Gibbs Free Energy 0.113954 Eh
Sum of electronic and zero-point Energies -2158.105000 Eh
Sum of electronic and thermal Energies -2158.087795 Eh
Sum of electronic and thermal Enthalpies -2158.086851 Eh
Sum of electronic and thermal Free Energies -2158.151135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 -3.6253 -0.8991 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4264 -147.4686 -133.7281 -4.9715 2.3480 -2.4610

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