GENERAL INFO

Title: 000241451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2O
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: -1609.91126862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1247 -0.2115 -0.1481 1.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1239 -138.5723 -121.4031 2.0436 7.0400 -6.0066

JOB |

Energies

Energy Value Units
SCF Done: -1609.91129556 Eh
Zero-point correction 0.290039 Eh
Thermal correction to Energy 0.309590 Eh
Thermal correction to Enthalpy 0.310534 Eh
Thermal correction to Gibbs Free Energy 0.238357 Eh
Sum of electronic and zero-point Energies -1609.621257 Eh
Sum of electronic and thermal Energies -1609.601706 Eh
Sum of electronic and thermal Enthalpies -1609.600762 Eh
Sum of electronic and thermal Free Energies -1609.672939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1040 -0.3241 0.0828 1.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7681 -139.7321 -119.4279 -6.2190 5.9432 -0.8622

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