GENERAL INFO

Title: 000035088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 3 N 4
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: -1752.66946936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3306 1.8956 -0.0015 4.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4214 -78.8908 -84.2369 6.7491 -0.0021 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1752.66947336 Eh
Zero-point correction 0.078741 Eh
Thermal correction to Energy 0.089181 Eh
Thermal correction to Enthalpy 0.090125 Eh
Thermal correction to Gibbs Free Energy 0.040525 Eh
Sum of electronic and zero-point Energies -1752.590732 Eh
Sum of electronic and thermal Energies -1752.580293 Eh
Sum of electronic and thermal Enthalpies -1752.579349 Eh
Sum of electronic and thermal Free Energies -1752.628949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3497 1.8511 -0.0013 4.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9149 -79.4321 -84.2369 7.4114 0.0026 0.0001

Report data Creative Commons License
This HTML file Creative Commons License