GENERAL INFO

Title: 000248615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl4N2O2
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: -2753.73172561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 4.0599 0.0119 4.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3818 -170.8292 -177.8813 0.1048 -32.1730 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -2753.73170757 Eh
Zero-point correction 0.251784 Eh
Thermal correction to Energy 0.276509 Eh
Thermal correction to Enthalpy 0.277454 Eh
Thermal correction to Gibbs Free Energy 0.194538 Eh
Sum of electronic and zero-point Energies -2753.479923 Eh
Sum of electronic and thermal Energies -2753.455198 Eh
Sum of electronic and thermal Enthalpies -2753.454254 Eh
Sum of electronic and thermal Free Energies -2753.537170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.0602 0.0004 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7122 -170.9293 -180.5526 -0.0026 -31.0255 0.0009

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