GENERAL INFO

Title: 000295509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O
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: -1456.57548035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 2.6031 -0.6880 2.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7801 -102.7375 -95.6348 8.9184 0.7439 -0.7335

JOB |

Energies

Energy Value Units
SCF Done: -1456.57537986 Eh
Zero-point correction 0.248015 Eh
Thermal correction to Energy 0.263333 Eh
Thermal correction to Enthalpy 0.264277 Eh
Thermal correction to Gibbs Free Energy 0.202460 Eh
Sum of electronic and zero-point Energies -1456.327365 Eh
Sum of electronic and thermal Energies -1456.312047 Eh
Sum of electronic and thermal Enthalpies -1456.311103 Eh
Sum of electronic and thermal Free Energies -1456.372920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 -2.3288 -1.2270 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7904 -102.2682 -95.8013 8.5404 1.2032 -0.9566

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