GENERAL INFO

Title: 000215986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2O
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: -1759.77567184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 -0.2041 -2.6366 3.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2960 -125.4830 -141.7718 1.5617 -3.7495 -0.2655

JOB |

Energies

Energy Value Units
SCF Done: -1759.77565597 Eh
Zero-point correction 0.269972 Eh
Thermal correction to Energy 0.288711 Eh
Thermal correction to Enthalpy 0.289655 Eh
Thermal correction to Gibbs Free Energy 0.221426 Eh
Sum of electronic and zero-point Energies -1759.505684 Eh
Sum of electronic and thermal Energies -1759.486945 Eh
Sum of electronic and thermal Enthalpies -1759.486001 Eh
Sum of electronic and thermal Free Energies -1759.554230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8732 -0.6266 2.4079 3.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0581 -125.8428 -140.2277 -1.3184 -1.3854 2.5732

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