GENERAL INFO

Title: 000094596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 3 N 1 O 3
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: -1968.04846701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6260 0.9972 -0.0231 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8298 -113.9718 -104.9120 15.3498 -0.0640 0.0494

JOB |

Energies

Energy Value Units
SCF Done: -1968.04850767 Eh
Zero-point correction 0.129857 Eh
Thermal correction to Energy 0.144565 Eh
Thermal correction to Enthalpy 0.145509 Eh
Thermal correction to Gibbs Free Energy 0.085522 Eh
Sum of electronic and zero-point Energies -1967.918650 Eh
Sum of electronic and thermal Energies -1967.903943 Eh
Sum of electronic and thermal Enthalpies -1967.902999 Eh
Sum of electronic and thermal Free Energies -1967.962986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 -1.1123 -0.0241 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7964 -111.6140 -104.9124 17.3704 0.1116 -0.0940

Report data Creative Commons License
This HTML file Creative Commons License