GENERAL INFO

Title: 000267244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl4N2O
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: -2522.70135058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8064 1.9244 0.0010 3.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3312 -128.4725 -145.7452 3.1577 0.0059 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2522.70135966 Eh
Zero-point correction 0.160268 Eh
Thermal correction to Energy 0.178004 Eh
Thermal correction to Enthalpy 0.178949 Eh
Thermal correction to Gibbs Free Energy 0.114029 Eh
Sum of electronic and zero-point Energies -2522.541092 Eh
Sum of electronic and thermal Energies -2522.523355 Eh
Sum of electronic and thermal Enthalpies -2522.522411 Eh
Sum of electronic and thermal Free Energies -2522.587330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7553 1.9966 -0.0010 3.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2979 -127.8105 -145.7450 -3.1061 0.0057 -0.0013

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