GENERAL INFO

Title: 000274329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2N3O2
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: -1660.65109459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 1.5681 -0.5133 1.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0389 -123.7048 -118.6078 -2.4160 2.2385 -0.2194

JOB |

Energies

Energy Value Units
SCF Done: -1660.65110158 Eh
Zero-point correction 0.231970 Eh
Thermal correction to Energy 0.250393 Eh
Thermal correction to Enthalpy 0.251338 Eh
Thermal correction to Gibbs Free Energy 0.180727 Eh
Sum of electronic and zero-point Energies -1660.419132 Eh
Sum of electronic and thermal Energies -1660.400708 Eh
Sum of electronic and thermal Enthalpies -1660.399764 Eh
Sum of electronic and thermal Free Energies -1660.470374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 1.5521 0.5154 1.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9262 -123.3908 -118.5073 3.7395 1.4302 0.3807

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