GENERAL INFO

Title: 000296493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3N2O2
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: -1986.20800184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4557 0.1092 -0.1401 1.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8590 -116.5817 -119.5087 -0.1700 -0.5129 -7.2984

JOB |

Energies

Energy Value Units
SCF Done: -1986.20803623 Eh
Zero-point correction 0.147969 Eh
Thermal correction to Energy 0.163897 Eh
Thermal correction to Enthalpy 0.164842 Eh
Thermal correction to Gibbs Free Energy 0.101314 Eh
Sum of electronic and zero-point Energies -1986.060067 Eh
Sum of electronic and thermal Energies -1986.044139 Eh
Sum of electronic and thermal Enthalpies -1986.043195 Eh
Sum of electronic and thermal Free Energies -1986.106722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4456 0.0916 -0.2283 1.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8697 -122.3960 -113.7067 -0.5731 0.1909 -6.0513

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