GENERAL INFO

Title: 000227739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl4NO2
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: -2391.54834475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7190 0.6679 -1.9152 4.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4897 -118.8003 -123.8268 -5.4578 -2.5454 0.3223

JOB |

Energies

Energy Value Units
SCF Done: -2391.54828111 Eh
Zero-point correction 0.144660 Eh
Thermal correction to Energy 0.161955 Eh
Thermal correction to Enthalpy 0.162899 Eh
Thermal correction to Gibbs Free Energy 0.096448 Eh
Sum of electronic and zero-point Energies -2391.403621 Eh
Sum of electronic and thermal Energies -2391.386326 Eh
Sum of electronic and thermal Enthalpies -2391.385382 Eh
Sum of electronic and thermal Free Energies -2391.451833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7689 0.4867 -1.8720 4.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4743 -118.0541 -123.8614 -6.0491 -3.1111 0.4218

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