GENERAL INFO

Title: 000017825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11449
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: -1397.67036468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8592 4.1126 -0.0463 5.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5791 -83.8346 -94.5292 9.0924 0.2989 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1397.67034691 Eh
Zero-point correction 0.161019 Eh
Thermal correction to Energy 0.173304 Eh
Thermal correction to Enthalpy 0.174249 Eh
Thermal correction to Gibbs Free Energy 0.119129 Eh
Sum of electronic and zero-point Energies -1397.509328 Eh
Sum of electronic and thermal Energies -1397.497042 Eh
Sum of electronic and thermal Enthalpies -1397.496098 Eh
Sum of electronic and thermal Free Energies -1397.551218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7573 4.2053 -0.0746 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6793 -84.3442 -94.5178 -6.2278 0.5327 -0.3200

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