GENERAL INFO

Title: 000271345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O
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: -1569.47257775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4216 4.2845 -0.0262 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3667 -109.9244 -116.3566 -13.0586 0.1030 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1569.47257711 Eh
Zero-point correction 0.236875 Eh
Thermal correction to Energy 0.254976 Eh
Thermal correction to Enthalpy 0.255920 Eh
Thermal correction to Gibbs Free Energy 0.187083 Eh
Sum of electronic and zero-point Energies -1569.235702 Eh
Sum of electronic and thermal Energies -1569.217601 Eh
Sum of electronic and thermal Enthalpies -1569.216657 Eh
Sum of electronic and thermal Free Energies -1569.285495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4138 4.2908 -0.0025 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6828 -110.2808 -116.3564 15.2151 -0.0100 -0.0114

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