GENERAL INFO

Title: 000278299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.10199384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5652 -0.7549 1.4762 3.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1684 -119.5267 -114.2813 -3.4114 9.2063 -5.4873

JOB |

Energies

Energy Value Units
SCF Done: -1589.10198158 Eh
Zero-point correction 0.210957 Eh
Thermal correction to Energy 0.227506 Eh
Thermal correction to Enthalpy 0.228450 Eh
Thermal correction to Gibbs Free Energy 0.164413 Eh
Sum of electronic and zero-point Energies -1588.891025 Eh
Sum of electronic and thermal Energies -1588.874476 Eh
Sum of electronic and thermal Enthalpies -1588.873532 Eh
Sum of electronic and thermal Free Energies -1588.937569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6143 -1.5116 0.3364 3.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6123 -111.2651 -122.7504 -10.3059 3.3896 -2.2139

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