GENERAL INFO

Title: 000035150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 4 N 3
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: -2235.26071817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7802 0.9704 3.2982 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9266 -102.0748 -101.4376 0.4858 -5.9614 -2.0870

JOB |

Energies

Energy Value Units
SCF Done: -2235.26073107 Eh
Zero-point correction 0.109075 Eh
Thermal correction to Energy 0.122386 Eh
Thermal correction to Enthalpy 0.123330 Eh
Thermal correction to Gibbs Free Energy 0.064405 Eh
Sum of electronic and zero-point Energies -2235.151656 Eh
Sum of electronic and thermal Energies -2235.138345 Eh
Sum of electronic and thermal Enthalpies -2235.137401 Eh
Sum of electronic and thermal Free Energies -2235.196326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.1273 -3.3042 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5095 -102.2076 -99.1855 -0.5549 5.8548 -1.4238

Report data Creative Commons License
This HTML file Creative Commons License