GENERAL INFO

Title: 000183718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113150
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: -1799.06990714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0198 2.6079 -0.4389 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8837 -99.3372 -103.7894 1.3197 7.9231 -5.9724

JOB |

Energies

Energy Value Units
SCF Done: -1799.06988989 Eh
Zero-point correction 0.155861 Eh
Thermal correction to Energy 0.169510 Eh
Thermal correction to Enthalpy 0.170454 Eh
Thermal correction to Gibbs Free Energy 0.114168 Eh
Sum of electronic and zero-point Energies -1798.914029 Eh
Sum of electronic and thermal Energies -1798.900380 Eh
Sum of electronic and thermal Enthalpies -1798.899436 Eh
Sum of electronic and thermal Free Energies -1798.955722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1711 0.9532 2.2694 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6973 -107.1090 -95.7537 -8.6317 4.0493 -0.3202

Report data Creative Commons License
This HTML file Creative Commons License