GENERAL INFO

Title: 000206119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO3
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: -1586.00689806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 -2.7486 -0.5143 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9036 -108.4514 -106.3208 9.2549 2.9426 3.5317

JOB |

Energies

Energy Value Units
SCF Done: -1586.00691026 Eh
Zero-point correction 0.176685 Eh
Thermal correction to Energy 0.191494 Eh
Thermal correction to Enthalpy 0.192439 Eh
Thermal correction to Gibbs Free Energy 0.132527 Eh
Sum of electronic and zero-point Energies -1585.830225 Eh
Sum of electronic and thermal Energies -1585.815416 Eh
Sum of electronic and thermal Enthalpies -1585.814472 Eh
Sum of electronic and thermal Free Energies -1585.874383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 -2.7997 -0.3379 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9073 -108.1386 -106.7411 9.9184 2.0450 3.8162

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