GENERAL INFO

Title: 000283316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl2NO3
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: -1546.78786877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4240 1.7086 0.1444 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1750 -97.5761 -100.7391 -6.9335 -0.4476 0.2919

JOB |

Energies

Energy Value Units
SCF Done: -1546.78786702 Eh
Zero-point correction 0.146163 Eh
Thermal correction to Energy 0.160170 Eh
Thermal correction to Enthalpy 0.161114 Eh
Thermal correction to Gibbs Free Energy 0.102772 Eh
Sum of electronic and zero-point Energies -1546.641704 Eh
Sum of electronic and thermal Energies -1546.627697 Eh
Sum of electronic and thermal Enthalpies -1546.626753 Eh
Sum of electronic and thermal Free Energies -1546.685095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4107 1.7480 0.0429 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2538 -98.5121 -100.7661 5.8098 -0.1368 -0.0501

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