GENERAL INFO

Title: 000219989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl2NO2
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: -1355.03807911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 1.3633 -1.5132 2.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8287 -76.6203 -80.3729 1.9594 -6.0271 2.4519

JOB |

Energies

Energy Value Units
SCF Done: -1355.03807049 Eh
Zero-point correction 0.080278 Eh
Thermal correction to Energy 0.090253 Eh
Thermal correction to Enthalpy 0.091197 Eh
Thermal correction to Gibbs Free Energy 0.042901 Eh
Sum of electronic and zero-point Energies -1354.957793 Eh
Sum of electronic and thermal Energies -1354.947818 Eh
Sum of electronic and thermal Enthalpies -1354.946873 Eh
Sum of electronic and thermal Free Energies -1354.995170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 1.8104 1.0412 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5490 -79.5000 -78.8733 -3.6825 -4.9721 -3.6925

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