GENERAL INFO

Title: 000053193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 1 O 2
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: -1473.96523335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5204 5.6705 -2.7317 7.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9282 -97.3160 -95.3975 -6.2820 6.5729 2.3728

JOB |

Energies

Energy Value Units
SCF Done: -1473.96523263 Eh
Zero-point correction 0.187024 Eh
Thermal correction to Energy 0.201894 Eh
Thermal correction to Enthalpy 0.202838 Eh
Thermal correction to Gibbs Free Energy 0.141737 Eh
Sum of electronic and zero-point Energies -1473.778208 Eh
Sum of electronic and thermal Energies -1473.763339 Eh
Sum of electronic and thermal Enthalpies -1473.762395 Eh
Sum of electronic and thermal Free Energies -1473.823496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7382 5.3629 3.0457 7.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4164 -92.4203 -96.4106 3.8648 7.4329 -0.8084

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