GENERAL INFO

Title: 000004933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 1
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: -1397.67636084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3461 -2.9844 -0.0044 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4355 -85.5050 -92.0967 11.6305 0.0102 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1397.67635591 Eh
Zero-point correction 0.160931 Eh
Thermal correction to Energy 0.173226 Eh
Thermal correction to Enthalpy 0.174170 Eh
Thermal correction to Gibbs Free Energy 0.121024 Eh
Sum of electronic and zero-point Energies -1397.515425 Eh
Sum of electronic and thermal Energies -1397.503130 Eh
Sum of electronic and thermal Enthalpies -1397.502185 Eh
Sum of electronic and thermal Free Energies -1397.555331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3148 3.0192 -0.0093 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1796 -85.7297 -92.0965 12.8507 -0.0338 -0.0274

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