GENERAL INFO

Title: 000183722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113144
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: -1799.09797958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0227 0.8842 -2.6891 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6971 -100.0735 -101.5744 7.6340 3.4031 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -1799.09799114 Eh
Zero-point correction 0.156709 Eh
Thermal correction to Energy 0.170227 Eh
Thermal correction to Enthalpy 0.171171 Eh
Thermal correction to Gibbs Free Energy 0.115209 Eh
Sum of electronic and zero-point Energies -1798.941282 Eh
Sum of electronic and thermal Energies -1798.927765 Eh
Sum of electronic and thermal Enthalpies -1798.926820 Eh
Sum of electronic and thermal Free Energies -1798.982783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8625 -0.7798 -2.8327 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5584 -100.1351 -99.9279 7.4200 -3.9024 0.5925

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