GENERAL INFO

Title: 000086831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 N 2 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: -1987.48168884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6332 2.0650 1.4264 2.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3186 -108.0090 -119.0095 -7.2085 2.5778 4.0353

JOB |

Energies

Energy Value Units
SCF Done: -1987.48168552 Eh
Zero-point correction 0.172134 Eh
Thermal correction to Energy 0.188463 Eh
Thermal correction to Enthalpy 0.189407 Eh
Thermal correction to Gibbs Free Energy 0.125587 Eh
Sum of electronic and zero-point Energies -1987.309552 Eh
Sum of electronic and thermal Energies -1987.293223 Eh
Sum of electronic and thermal Enthalpies -1987.292279 Eh
Sum of electronic and thermal Free Energies -1987.356099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6636 2.4368 -0.5676 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4385 -106.8632 -119.7409 7.9673 4.8126 0.4719

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