GENERAL INFO

Title: 000024428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 2 N 3 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: -1546.54447332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3655 -1.2868 -0.4427 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2883 -130.9827 -99.6338 7.3061 14.2589 -7.4362

JOB |

Energies

Energy Value Units
SCF Done: -1546.54443946 Eh
Zero-point correction 0.216682 Eh
Thermal correction to Energy 0.233039 Eh
Thermal correction to Enthalpy 0.233984 Eh
Thermal correction to Gibbs Free Energy 0.168631 Eh
Sum of electronic and zero-point Energies -1546.327758 Eh
Sum of electronic and thermal Energies -1546.311400 Eh
Sum of electronic and thermal Enthalpies -1546.310456 Eh
Sum of electronic and thermal Free Energies -1546.375808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7952 -2.4957 -0.5231 4.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3906 -123.4768 -95.9314 19.2448 10.6916 4.4878

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