GENERAL INFO

Title: 000260814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2O
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: -1646.80644976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2741 -2.7346 1.7868 4.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6236 -137.1448 -126.6539 16.8110 -9.9083 2.1449

JOB |

Energies

Energy Value Units
SCF Done: -1646.80634658 Eh
Zero-point correction 0.274982 Eh
Thermal correction to Energy 0.293225 Eh
Thermal correction to Enthalpy 0.294169 Eh
Thermal correction to Gibbs Free Energy 0.225359 Eh
Sum of electronic and zero-point Energies -1646.531365 Eh
Sum of electronic and thermal Energies -1646.513121 Eh
Sum of electronic and thermal Enthalpies -1646.512177 Eh
Sum of electronic and thermal Free Energies -1646.580988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6511 -0.5849 2.7793 4.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7939 -126.6599 -128.8188 13.0517 -16.4890 0.4175

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