GENERAL INFO

Title: 000221803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130489
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: -1476.18113235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1473 -0.4223 -1.9930 2.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8056 -105.3357 -104.8972 -0.2707 6.5935 -1.0406

JOB |

Energies

Energy Value Units
SCF Done: -1476.18112012 Eh
Zero-point correction 0.216518 Eh
Thermal correction to Energy 0.232401 Eh
Thermal correction to Enthalpy 0.233345 Eh
Thermal correction to Gibbs Free Energy 0.170793 Eh
Sum of electronic and zero-point Energies -1475.964602 Eh
Sum of electronic and thermal Energies -1475.948719 Eh
Sum of electronic and thermal Enthalpies -1475.947775 Eh
Sum of electronic and thermal Free Energies -1476.010327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2160 1.7010 -1.0456 2.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9666 -105.7522 -105.6110 -6.0363 2.2208 0.9253

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