GENERAL INFO

Title: 000249689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153145
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: -2753.73758552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -0.1895 0.2453 0.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6791 -161.0644 -177.1430 5.4960 2.0651 -3.7235

JOB |

Energies

Energy Value Units
SCF Done: -2753.73764177 Eh
Zero-point correction 0.255585 Eh
Thermal correction to Energy 0.278740 Eh
Thermal correction to Enthalpy 0.279684 Eh
Thermal correction to Gibbs Free Energy 0.197842 Eh
Sum of electronic and zero-point Energies -2753.482057 Eh
Sum of electronic and thermal Energies -2753.458902 Eh
Sum of electronic and thermal Enthalpies -2753.457958 Eh
Sum of electronic and thermal Free Energies -2753.539800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 0.2664 -0.2069 0.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4185 -160.9049 -177.8003 -6.7262 -2.8181 -2.5150

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