GENERAL INFO

Title: 000283731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl3N2O
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: -1874.25850493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3360 2.8786 0.7671 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3004 -101.3373 -103.7809 0.0618 3.4810 6.5851

JOB |

Energies

Energy Value Units
SCF Done: -1874.25852797 Eh
Zero-point correction 0.160976 Eh
Thermal correction to Energy 0.175962 Eh
Thermal correction to Enthalpy 0.176906 Eh
Thermal correction to Gibbs Free Energy 0.116603 Eh
Sum of electronic and zero-point Energies -1874.097552 Eh
Sum of electronic and thermal Energies -1874.082566 Eh
Sum of electronic and thermal Enthalpies -1874.081622 Eh
Sum of electronic and thermal Free Energies -1874.141925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 2.8685 -0.0992 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6292 -99.4097 -105.9455 1.1109 2.9788 -6.1423

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