GENERAL INFO

Title: 000024731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 N 1 O 2
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: -1853.69800093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 -1.0498 0.0671 1.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2302 -86.2996 -96.7818 -16.0040 0.5109 -0.7767

JOB |

Energies

Energy Value Units
SCF Done: -1853.69799333 Eh
Zero-point correction 0.100379 Eh
Thermal correction to Energy 0.112891 Eh
Thermal correction to Enthalpy 0.113835 Eh
Thermal correction to Gibbs Free Energy 0.059698 Eh
Sum of electronic and zero-point Energies -1853.597615 Eh
Sum of electronic and thermal Energies -1853.585103 Eh
Sum of electronic and thermal Enthalpies -1853.584158 Eh
Sum of electronic and thermal Free Energies -1853.638296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -1.2574 -0.0054 1.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3854 -78.7611 -96.8180 11.1009 -0.0573 0.0143

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