GENERAL INFO

Title: 000183724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 3 N 2
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: -1799.09801028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2568 -0.0787 -2.3567 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0345 -106.0168 -101.1836 -2.2400 5.5910 -0.4696

JOB |

Energies

Energy Value Units
SCF Done: -1799.09803355 Eh
Zero-point correction 0.156660 Eh
Thermal correction to Energy 0.170200 Eh
Thermal correction to Enthalpy 0.171144 Eh
Thermal correction to Gibbs Free Energy 0.115177 Eh
Sum of electronic and zero-point Energies -1798.941374 Eh
Sum of electronic and thermal Energies -1798.927834 Eh
Sum of electronic and thermal Enthalpies -1798.926890 Eh
Sum of electronic and thermal Free Energies -1798.982857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9552 -0.0758 2.4942 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5482 -104.2566 -98.7856 5.3015 -6.6932 -2.1950

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