GENERAL INFO

Title: 000278052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO
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: -2008.11326556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2883 -1.4702 -0.0005 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2068 -119.3232 -126.4510 -14.4056 -0.0019 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2008.11326562 Eh
Zero-point correction 0.155151 Eh
Thermal correction to Energy 0.169722 Eh
Thermal correction to Enthalpy 0.170667 Eh
Thermal correction to Gibbs Free Energy 0.112336 Eh
Sum of electronic and zero-point Energies -2007.958114 Eh
Sum of electronic and thermal Energies -2007.943543 Eh
Sum of electronic and thermal Enthalpies -2007.942599 Eh
Sum of electronic and thermal Free Energies -2008.000930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3023 -1.4578 0.0005 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1149 -119.5468 -126.4512 14.7717 -0.0021 0.0008

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