GENERAL INFO

Title: 000033473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 3 N 1 O 1
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: -1971.18551753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7508 0.0001 2.1718 3.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4643 -122.1062 -113.8074 -0.0066 -5.2121 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1971.18550664 Eh
Zero-point correction 0.168204 Eh
Thermal correction to Energy 0.184231 Eh
Thermal correction to Enthalpy 0.185175 Eh
Thermal correction to Gibbs Free Energy 0.120484 Eh
Sum of electronic and zero-point Energies -1971.017302 Eh
Sum of electronic and thermal Energies -1971.001276 Eh
Sum of electronic and thermal Enthalpies -1971.000332 Eh
Sum of electronic and thermal Free Energies -1971.065022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7157 0.0014 2.2158 3.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3341 -122.1066 -113.6965 -0.0101 -6.4062 -0.0004

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