GENERAL INFO

Title: 000057555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 N 2 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: -1569.46015242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8351 1.2075 -0.0097 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9476 -112.6794 -116.2000 1.2934 0.5209 0.8565

JOB |

Energies

Energy Value Units
SCF Done: -1569.46019865 Eh
Zero-point correction 0.238429 Eh
Thermal correction to Energy 0.255792 Eh
Thermal correction to Enthalpy 0.256736 Eh
Thermal correction to Gibbs Free Energy 0.190306 Eh
Sum of electronic and zero-point Energies -1569.221770 Eh
Sum of electronic and thermal Energies -1569.204406 Eh
Sum of electronic and thermal Enthalpies -1569.203462 Eh
Sum of electronic and thermal Free Energies -1569.269893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8203 1.2230 -0.2777 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7510 -113.8246 -115.3002 -1.1806 1.3890 -1.7727

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