GENERAL INFO

Title: 000289477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183362
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: -1932.19324606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9638 -1.2091 0.0002 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4309 -104.2253 -110.6001 5.7668 -0.0025 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1932.19323438 Eh
Zero-point correction 0.156303 Eh
Thermal correction to Energy 0.170270 Eh
Thermal correction to Enthalpy 0.171215 Eh
Thermal correction to Gibbs Free Energy 0.113091 Eh
Sum of electronic and zero-point Energies -1932.036932 Eh
Sum of electronic and thermal Energies -1932.022964 Eh
Sum of electronic and thermal Enthalpies -1932.022020 Eh
Sum of electronic and thermal Free Energies -1932.080144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9334 -1.2573 0.0002 2.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8902 -104.1271 -110.6000 6.8304 -0.0028 -0.0004

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