GENERAL INFO

Title: 000121197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 2 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: -1529.23791112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7790 -0.0980 3.5004 5.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2324 -122.7024 -100.2236 -0.6676 -1.4328 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -1529.23788390 Eh
Zero-point correction 0.204021 Eh
Thermal correction to Energy 0.219273 Eh
Thermal correction to Enthalpy 0.220217 Eh
Thermal correction to Gibbs Free Energy 0.158284 Eh
Sum of electronic and zero-point Energies -1529.033863 Eh
Sum of electronic and thermal Energies -1529.018611 Eh
Sum of electronic and thermal Enthalpies -1529.017666 Eh
Sum of electronic and thermal Free Energies -1529.079600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3333 0.0189 2.5786 5.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2228 -122.7157 -99.5143 -0.0095 -1.4262 0.0344

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