GENERAL INFO

Title: 000239325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.68149393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5388 0.7350 -1.1323 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3387 -89.6331 -95.9749 1.8127 -0.2932 -4.7329

JOB |

Energies

Energy Value Units
SCF Done: -1397.68146638 Eh
Zero-point correction 0.161243 Eh
Thermal correction to Energy 0.174161 Eh
Thermal correction to Enthalpy 0.175106 Eh
Thermal correction to Gibbs Free Energy 0.120302 Eh
Sum of electronic and zero-point Energies -1397.520223 Eh
Sum of electronic and thermal Energies -1397.507305 Eh
Sum of electronic and thermal Enthalpies -1397.506361 Eh
Sum of electronic and thermal Free Energies -1397.561164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 -0.7018 -1.4365 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4970 -90.4926 -95.2714 1.5495 -2.2383 5.1128

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