GENERAL INFO

Title: 000282318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl3NO2
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: -1932.20309581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1182 -0.5132 -2.7932 5.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1533 -106.3963 -110.6966 2.7592 12.3971 2.9974

JOB |

Energies

Energy Value Units
SCF Done: -1932.20304468 Eh
Zero-point correction 0.156955 Eh
Thermal correction to Energy 0.171938 Eh
Thermal correction to Enthalpy 0.172882 Eh
Thermal correction to Gibbs Free Energy 0.110609 Eh
Sum of electronic and zero-point Energies -1932.046090 Eh
Sum of electronic and thermal Energies -1932.031107 Eh
Sum of electronic and thermal Enthalpies -1932.030163 Eh
Sum of electronic and thermal Free Energies -1932.092436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9955 1.3746 -2.6773 5.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6998 -104.8418 -110.4316 5.5056 -12.6219 -2.4870

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