GENERAL INFO

Title: 000249009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl3N2
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: -1759.84779332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7552 0.4604 0.0009 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7576 -98.6548 -89.6597 -1.1653 -0.0009 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1759.84779492 Eh
Zero-point correction 0.128630 Eh
Thermal correction to Energy 0.141076 Eh
Thermal correction to Enthalpy 0.142020 Eh
Thermal correction to Gibbs Free Energy 0.088592 Eh
Sum of electronic and zero-point Energies -1759.719165 Eh
Sum of electronic and thermal Energies -1759.706719 Eh
Sum of electronic and thermal Enthalpies -1759.705775 Eh
Sum of electronic and thermal Free Energies -1759.759203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7592 0.4272 0.0002 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6421 -98.6458 -89.6596 -1.2936 -0.0006 0.0011

Report data Creative Commons License
This HTML file Creative Commons License