GENERAL INFO

Title: 000261635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.40718387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5984 -1.0457 1.9735 5.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5833 -124.8898 -123.2425 3.8828 4.8298 10.0206

JOB |

Energies

Energy Value Units
SCF Done: -1628.40714889 Eh
Zero-point correction 0.241692 Eh
Thermal correction to Energy 0.259129 Eh
Thermal correction to Enthalpy 0.260074 Eh
Thermal correction to Gibbs Free Energy 0.194020 Eh
Sum of electronic and zero-point Energies -1628.165457 Eh
Sum of electronic and thermal Energies -1628.148019 Eh
Sum of electronic and thermal Enthalpies -1628.147075 Eh
Sum of electronic and thermal Free Energies -1628.213129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4881 -2.2377 0.9914 5.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3482 -121.5075 -123.7305 0.1606 -0.8415 10.7540

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