GENERAL INFO

Title: 000298524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3NO3
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: -1966.76478224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4855 -0.4540 -0.2011 3.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0028 -111.7744 -106.9006 -2.0725 -0.5299 2.4045

JOB |

Energies

Energy Value Units
SCF Done: -1966.76473828 Eh
Zero-point correction 0.107379 Eh
Thermal correction to Energy 0.121689 Eh
Thermal correction to Enthalpy 0.122634 Eh
Thermal correction to Gibbs Free Energy 0.064141 Eh
Sum of electronic and zero-point Energies -1966.657360 Eh
Sum of electronic and thermal Energies -1966.643049 Eh
Sum of electronic and thermal Enthalpies -1966.642105 Eh
Sum of electronic and thermal Free Energies -1966.700597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4293 0.7327 -0.3118 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2788 -112.5983 -106.3740 -3.0136 1.3848 -1.5615

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