GENERAL INFO

Title: 000250640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl4N2
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: -2604.53970613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4290 -0.5051 -0.3324 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6695 -167.2350 -162.7002 -1.4922 -0.4335 4.1066

JOB |

Energies

Energy Value Units
SCF Done: -2604.53958912 Eh
Zero-point correction 0.265243 Eh
Thermal correction to Energy 0.287763 Eh
Thermal correction to Enthalpy 0.288707 Eh
Thermal correction to Gibbs Free Energy 0.207362 Eh
Sum of electronic and zero-point Energies -2604.274346 Eh
Sum of electronic and thermal Energies -2604.251826 Eh
Sum of electronic and thermal Enthalpies -2604.250882 Eh
Sum of electronic and thermal Free Energies -2604.332227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2928 3.2319 0.0389 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4311 -152.0662 -160.4305 -6.3818 0.3484 -0.2987

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