GENERAL INFO

Title: 000104652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 3 N 1
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: -1665.32265516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4186 -1.7045 0.0332 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3076 -76.6189 -78.7066 -0.8229 0.1002 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -1665.32267915 Eh
Zero-point correction 0.085210 Eh
Thermal correction to Energy 0.094988 Eh
Thermal correction to Enthalpy 0.095932 Eh
Thermal correction to Gibbs Free Energy 0.048751 Eh
Sum of electronic and zero-point Energies -1665.237469 Eh
Sum of electronic and thermal Energies -1665.227691 Eh
Sum of electronic and thermal Enthalpies -1665.226747 Eh
Sum of electronic and thermal Free Energies -1665.273929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2102 1.9678 0.0020 2.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4349 -77.3510 -78.7050 -1.5464 0.0024 0.0032

Report data Creative Commons License
This HTML file Creative Commons License