GENERAL INFO

Title: 000299778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.82024786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7985 0.8887 3.7617 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0335 -90.5675 -93.1288 -8.2833 -3.5992 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1472.82016028 Eh
Zero-point correction 0.164650 Eh
Thermal correction to Energy 0.178517 Eh
Thermal correction to Enthalpy 0.179461 Eh
Thermal correction to Gibbs Free Energy 0.123853 Eh
Sum of electronic and zero-point Energies -1472.655510 Eh
Sum of electronic and thermal Energies -1472.641644 Eh
Sum of electronic and thermal Enthalpies -1472.640699 Eh
Sum of electronic and thermal Free Energies -1472.696308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9338 -0.3142 3.7858 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9323 -88.3871 -92.8589 -5.0797 4.3825 -0.9375

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