GENERAL INFO

Title: 000045217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 1
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: -1515.16392724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3516 3.2431 1.5642 4.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5167 -108.1780 -114.9214 7.9036 6.8473 3.7930

JOB |

Energies

Energy Value Units
SCF Done: -1515.16387011 Eh
Zero-point correction 0.231167 Eh
Thermal correction to Energy 0.246890 Eh
Thermal correction to Enthalpy 0.247834 Eh
Thermal correction to Gibbs Free Energy 0.184373 Eh
Sum of electronic and zero-point Energies -1514.932703 Eh
Sum of electronic and thermal Energies -1514.916980 Eh
Sum of electronic and thermal Enthalpies -1514.916036 Eh
Sum of electronic and thermal Free Energies -1514.979497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6460 -3.3777 -0.2866 4.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2907 -103.0416 -116.4676 6.4991 -2.2517 0.8579

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