GENERAL INFO

Title: 000257531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl5N
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: -2660.15047541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2319 -0.0005 -3.1472 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2687 -114.2542 -115.6065 0.0013 11.8956 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2660.15049222 Eh
Zero-point correction 0.076981 Eh
Thermal correction to Energy 0.090942 Eh
Thermal correction to Enthalpy 0.091887 Eh
Thermal correction to Gibbs Free Energy 0.033338 Eh
Sum of electronic and zero-point Energies -2660.073511 Eh
Sum of electronic and thermal Energies -2660.059550 Eh
Sum of electronic and thermal Enthalpies -2660.058606 Eh
Sum of electronic and thermal Free Energies -2660.117154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9962 0.0006 -3.2299 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2678 -114.2537 -117.6762 0.0019 -13.7418 -0.0018

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