GENERAL INFO

Title: 000156002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 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: -1912.77585596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3779 1.8293 -0.1345 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8472 -89.1611 -103.0241 1.0641 2.7112 2.2905

JOB |

Energies

Energy Value Units
SCF Done: -1912.77581113 Eh
Zero-point correction 0.114154 Eh
Thermal correction to Energy 0.127718 Eh
Thermal correction to Enthalpy 0.128662 Eh
Thermal correction to Gibbs Free Energy 0.071471 Eh
Sum of electronic and zero-point Energies -1912.661657 Eh
Sum of electronic and thermal Energies -1912.648093 Eh
Sum of electronic and thermal Enthalpies -1912.647149 Eh
Sum of electronic and thermal Free Energies -1912.704340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3537 1.8778 0.2279 4.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1489 -88.6880 -103.4316 0.0334 2.1331 -1.3175

Report data Creative Commons License
This HTML file Creative Commons License