GENERAL INFO

Title: 000237738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO
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: -1476.19275566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 -0.3644 0.6509 1.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1990 -105.3127 -104.4994 -2.3370 -2.9678 -2.1329

JOB |

Energies

Energy Value Units
SCF Done: -1476.19270976 Eh
Zero-point correction 0.217986 Eh
Thermal correction to Energy 0.233546 Eh
Thermal correction to Enthalpy 0.234491 Eh
Thermal correction to Gibbs Free Energy 0.172135 Eh
Sum of electronic and zero-point Energies -1475.974724 Eh
Sum of electronic and thermal Energies -1475.959163 Eh
Sum of electronic and thermal Enthalpies -1475.958219 Eh
Sum of electronic and thermal Free Energies -1476.020575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0688 -0.2700 0.6666 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6715 -105.6957 -104.2806 -2.8634 -2.6812 -1.7473

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