GENERAL INFO

Title: 000285544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl3N
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: -1741.41231583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5796 -0.1915 -0.0011 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8311 -80.1222 -91.7938 -0.2772 0.0071 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1741.41231684 Eh
Zero-point correction 0.095809 Eh
Thermal correction to Energy 0.107168 Eh
Thermal correction to Enthalpy 0.108112 Eh
Thermal correction to Gibbs Free Energy 0.056032 Eh
Sum of electronic and zero-point Energies -1741.316508 Eh
Sum of electronic and thermal Energies -1741.305149 Eh
Sum of electronic and thermal Enthalpies -1741.304205 Eh
Sum of electronic and thermal Free Energies -1741.356285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5790 0.1963 -0.0003 1.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5136 -80.1144 -91.7939 -0.0250 0.0013 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License