GENERAL INFO

Title: 000212284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O2
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: -1683.83350484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 2.2833 0.7322 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3230 -126.3414 -133.0630 1.2726 -8.6968 -0.5909

JOB |

Energies

Energy Value Units
SCF Done: -1683.83345780 Eh
Zero-point correction 0.267929 Eh
Thermal correction to Energy 0.289041 Eh
Thermal correction to Enthalpy 0.289986 Eh
Thermal correction to Gibbs Free Energy 0.214054 Eh
Sum of electronic and zero-point Energies -1683.565529 Eh
Sum of electronic and thermal Energies -1683.544416 Eh
Sum of electronic and thermal Enthalpies -1683.543472 Eh
Sum of electronic and thermal Free Energies -1683.619403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4798 2.0177 1.2663 2.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4129 -131.0903 -128.3308 5.0809 -5.8498 4.0925

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