GENERAL INFO

Title: 000252689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl3NO4
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: -2079.95750139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7735 -0.1349 -0.9046 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8549 -116.3239 -113.6754 0.5527 1.2377 0.3119

JOB |

Energies

Energy Value Units
SCF Done: -2079.95749192 Eh
Zero-point correction 0.117043 Eh
Thermal correction to Energy 0.133029 Eh
Thermal correction to Enthalpy 0.133973 Eh
Thermal correction to Gibbs Free Energy 0.068847 Eh
Sum of electronic and zero-point Energies -2079.840449 Eh
Sum of electronic and thermal Energies -2079.824463 Eh
Sum of electronic and thermal Enthalpies -2079.823518 Eh
Sum of electronic and thermal Free Energies -2079.888645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7465 -1.0455 -0.0039 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1077 -113.8096 -116.3570 -3.1920 -0.0503 0.0203

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