GENERAL INFO

Title: 000297745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188923
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: -1912.35617317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4604 -2.1462 0.4239 4.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3433 -113.0608 -110.8040 -5.1303 -2.7321 -3.2258

JOB |

Energies

Energy Value Units
SCF Done: -1912.35617031 Eh
Zero-point correction 0.169528 Eh
Thermal correction to Energy 0.184793 Eh
Thermal correction to Enthalpy 0.185738 Eh
Thermal correction to Gibbs Free Energy 0.123608 Eh
Sum of electronic and zero-point Energies -1912.186642 Eh
Sum of electronic and thermal Energies -1912.171377 Eh
Sum of electronic and thermal Enthalpies -1912.170433 Eh
Sum of electronic and thermal Free Energies -1912.232563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6104 -1.8289 0.6184 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1035 -113.1373 -110.2239 -5.9433 -2.5039 -2.7436

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