GENERAL INFO

Title: 000295439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3N2O3
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: -2061.34379653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 -7.4678 0.0027 7.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4212 -117.6076 -118.8503 10.5435 -0.0091 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2061.34379548 Eh
Zero-point correction 0.152253 Eh
Thermal correction to Energy 0.168187 Eh
Thermal correction to Enthalpy 0.169132 Eh
Thermal correction to Gibbs Free Energy 0.107201 Eh
Sum of electronic and zero-point Energies -2061.191543 Eh
Sum of electronic and thermal Energies -2061.175608 Eh
Sum of electronic and thermal Enthalpies -2061.174664 Eh
Sum of electronic and thermal Free Energies -2061.236595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1328 7.4722 0.0000 7.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6646 -117.3390 -118.8503 16.2918 0.0043 -0.0005

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