GENERAL INFO

Title: 000243213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl2NO2
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: -1358.61838937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5681 1.8013 2.3140 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6348 -78.8427 -76.8342 -6.0058 -3.9772 1.2427

JOB |

Energies

Energy Value Units
SCF Done: -1358.61844996 Eh
Zero-point correction 0.150415 Eh
Thermal correction to Energy 0.161415 Eh
Thermal correction to Enthalpy 0.162359 Eh
Thermal correction to Gibbs Free Energy 0.112143 Eh
Sum of electronic and zero-point Energies -1358.468034 Eh
Sum of electronic and thermal Energies -1358.457035 Eh
Sum of electronic and thermal Enthalpies -1358.456091 Eh
Sum of electronic and thermal Free Energies -1358.506307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5023 1.5383 2.5621 3.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8169 -80.4681 -76.0134 -5.7403 -3.5412 0.2349

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