GENERAL INFO

Title: 000163783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100858
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: -1799.06502646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6653 -2.9668 -3.2208 6.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8837 -102.0804 -100.6661 -5.5457 3.6310 1.6827

JOB |

Energies

Energy Value Units
SCF Done: -1799.06502732 Eh
Zero-point correction 0.156162 Eh
Thermal correction to Energy 0.169623 Eh
Thermal correction to Enthalpy 0.170567 Eh
Thermal correction to Gibbs Free Energy 0.115061 Eh
Sum of electronic and zero-point Energies -1798.908865 Eh
Sum of electronic and thermal Energies -1798.895405 Eh
Sum of electronic and thermal Enthalpies -1798.894460 Eh
Sum of electronic and thermal Free Energies -1798.949966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7654 -3.2825 3.9983 6.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4942 -105.0567 -98.5007 6.1653 2.8034 -1.6427

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