GENERAL INFO

Title: 000295309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO2
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: -1664.28605763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7956 -5.2238 -2.2468 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0809 -120.9437 -125.6314 -12.5304 -10.6576 3.9766

JOB |

Energies

Energy Value Units
SCF Done: -1664.28605286 Eh
Zero-point correction 0.216902 Eh
Thermal correction to Energy 0.234246 Eh
Thermal correction to Enthalpy 0.235190 Eh
Thermal correction to Gibbs Free Energy 0.169340 Eh
Sum of electronic and zero-point Energies -1664.069151 Eh
Sum of electronic and thermal Energies -1664.051807 Eh
Sum of electronic and thermal Enthalpies -1664.050863 Eh
Sum of electronic and thermal Free Energies -1664.116713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7455 5.1546 -1.2046 5.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4945 -113.3826 -128.4013 18.2668 0.7304 0.3877

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