GENERAL INFO

Title: 000268718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2O
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: -1146.91240304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9582 0.8742 -0.7394 6.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2052 -101.5241 -110.2595 0.9073 -5.9419 -0.2455

JOB |

Energies

Energy Value Units
SCF Done: -1146.91239867 Eh
Zero-point correction 0.232116 Eh
Thermal correction to Energy 0.247303 Eh
Thermal correction to Enthalpy 0.248248 Eh
Thermal correction to Gibbs Free Energy 0.187827 Eh
Sum of electronic and zero-point Energies -1146.680283 Eh
Sum of electronic and thermal Energies -1146.665095 Eh
Sum of electronic and thermal Enthalpies -1146.664151 Eh
Sum of electronic and thermal Free Energies -1146.724572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8216 -1.4310 0.9295 6.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8197 -101.8620 -109.6287 -0.3903 5.8877 0.5185

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