GENERAL INFO

Title: 000186247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 4
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: -2140.12089200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5069 5.4085 -0.0908 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8580 -121.6034 -131.0912 0.3641 -0.0199 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -2140.12089252 Eh
Zero-point correction 0.142559 Eh
Thermal correction to Energy 0.159127 Eh
Thermal correction to Enthalpy 0.160071 Eh
Thermal correction to Gibbs Free Energy 0.097734 Eh
Sum of electronic and zero-point Energies -2139.978333 Eh
Sum of electronic and thermal Energies -2139.961766 Eh
Sum of electronic and thermal Enthalpies -2139.960822 Eh
Sum of electronic and thermal Free Energies -2140.023159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6464 5.3162 0.0000 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9155 -117.0642 -131.0914 3.4631 0.0070 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License