GENERAL INFO

Title: 000036729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 3 N 1 O 2
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: -1819.21520701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 -0.4366 1.7277 3.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9362 -88.8276 -96.4825 -3.9439 5.7581 0.7194

JOB |

Energies

Energy Value Units
SCF Done: -1819.21520696 Eh
Zero-point correction 0.159216 Eh
Thermal correction to Energy 0.174089 Eh
Thermal correction to Enthalpy 0.175033 Eh
Thermal correction to Gibbs Free Energy 0.114319 Eh
Sum of electronic and zero-point Energies -1819.055991 Eh
Sum of electronic and thermal Energies -1819.041118 Eh
Sum of electronic and thermal Enthalpies -1819.040174 Eh
Sum of electronic and thermal Free Energies -1819.100888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6342 -0.4367 1.7479 3.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9194 -89.1668 -96.2298 -3.9370 6.7151 1.2736

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