GENERAL INFO

Title: 000293524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3N2O
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: -1912.34585927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 -0.7774 -0.8122 1.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9188 -110.4666 -111.3939 5.5774 4.0720 -1.4802

JOB |

Energies

Energy Value Units
SCF Done: -1912.34586286 Eh
Zero-point correction 0.169325 Eh
Thermal correction to Energy 0.184550 Eh
Thermal correction to Enthalpy 0.185494 Eh
Thermal correction to Gibbs Free Energy 0.123694 Eh
Sum of electronic and zero-point Energies -1912.176538 Eh
Sum of electronic and thermal Energies -1912.161313 Eh
Sum of electronic and thermal Enthalpies -1912.160368 Eh
Sum of electronic and thermal Free Energies -1912.222169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 0.8555 -0.7512 1.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6265 -111.1486 -110.8589 6.0311 -4.4162 1.4879

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