GENERAL INFO

Title: 000206062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2NO2
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: -1665.48227833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8323 -0.0061 -1.2909 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1913 -122.2186 -126.5455 7.9085 -1.7248 2.5946

JOB |

Energies

Energy Value Units
SCF Done: -1665.48227846 Eh
Zero-point correction 0.236452 Eh
Thermal correction to Energy 0.255675 Eh
Thermal correction to Enthalpy 0.256620 Eh
Thermal correction to Gibbs Free Energy 0.185855 Eh
Sum of electronic and zero-point Energies -1665.245826 Eh
Sum of electronic and thermal Energies -1665.226603 Eh
Sum of electronic and thermal Enthalpies -1665.225659 Eh
Sum of electronic and thermal Free Energies -1665.296423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7813 1.1370 0.7450 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4495 -122.2333 -125.9847 -3.2180 7.3253 -3.1233

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