GENERAL INFO

Title: 000137534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 3 N 1 O 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: -1782.11435979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5598 1.8924 -0.9050 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0332 -96.2422 -91.2403 -2.2576 -0.3152 0.5316

JOB |

Energies

Energy Value Units
SCF Done: -1782.11436353 Eh
Zero-point correction 0.164291 Eh
Thermal correction to Energy 0.176783 Eh
Thermal correction to Enthalpy 0.177727 Eh
Thermal correction to Gibbs Free Energy 0.124415 Eh
Sum of electronic and zero-point Energies -1781.950073 Eh
Sum of electronic and thermal Energies -1781.937580 Eh
Sum of electronic and thermal Enthalpies -1781.936636 Eh
Sum of electronic and thermal Free Energies -1781.989949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4548 -2.1665 0.8071 5.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9911 -97.1704 -91.1765 1.4667 0.9689 0.4493

Report data Creative Commons License
This HTML file Creative Commons License