GENERAL INFO

Title: 000260781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl3N2
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: -1799.09871621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8277 -0.2289 -0.4446 3.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2071 -105.2748 -95.8234 -0.7303 0.2074 -0.4751

JOB |

Energies

Energy Value Units
SCF Done: -1799.09869465 Eh
Zero-point correction 0.156631 Eh
Thermal correction to Energy 0.170425 Eh
Thermal correction to Enthalpy 0.171370 Eh
Thermal correction to Gibbs Free Energy 0.114619 Eh
Sum of electronic and zero-point Energies -1798.942064 Eh
Sum of electronic and thermal Energies -1798.928269 Eh
Sum of electronic and thermal Enthalpies -1798.927325 Eh
Sum of electronic and thermal Free Energies -1798.984076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8430 0.2374 -0.2777 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9892 -105.2947 -95.7833 -0.8006 -0.0366 0.0705

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