GENERAL INFO

Title: 000096568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 N 2 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: -1912.35859795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5278 -1.8527 -0.1551 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1891 -114.1446 -110.9541 12.3388 -4.4264 2.3263

JOB |

Energies

Energy Value Units
SCF Done: -1912.35862455 Eh
Zero-point correction 0.169754 Eh
Thermal correction to Energy 0.184910 Eh
Thermal correction to Enthalpy 0.185854 Eh
Thermal correction to Gibbs Free Energy 0.123941 Eh
Sum of electronic and zero-point Energies -1912.188871 Eh
Sum of electronic and thermal Energies -1912.173714 Eh
Sum of electronic and thermal Enthalpies -1912.172770 Eh
Sum of electronic and thermal Free Energies -1912.234684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7627 1.6081 0.3134 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6241 -110.9972 -110.5208 -14.5313 3.8420 1.3425

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