GENERAL INFO

Title: 000156212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 N 1 O 2
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: -2081.96528774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8803 -1.3642 0.0000 3.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9405 -123.4263 -129.6940 -8.1405 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2081.96527593 Eh
Zero-point correction 0.132995 Eh
Thermal correction to Energy 0.148850 Eh
Thermal correction to Enthalpy 0.149795 Eh
Thermal correction to Gibbs Free Energy 0.088243 Eh
Sum of electronic and zero-point Energies -2081.832281 Eh
Sum of electronic and thermal Energies -2081.816426 Eh
Sum of electronic and thermal Enthalpies -2081.815481 Eh
Sum of electronic and thermal Free Energies -2081.877033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7872 -1.5455 0.0000 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9712 -125.0580 -129.6945 11.9653 -0.0001 -0.0002

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