GENERAL INFO

Title: 000146986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78335
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: -1912.76915574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0085 -4.7080 -0.4298 5.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6329 -101.2779 -100.8964 -6.6705 -0.7432 0.4086

JOB |

Energies

Energy Value Units
SCF Done: -1912.76918592 Eh
Zero-point correction 0.114646 Eh
Thermal correction to Energy 0.128454 Eh
Thermal correction to Enthalpy 0.129398 Eh
Thermal correction to Gibbs Free Energy 0.071218 Eh
Sum of electronic and zero-point Energies -1912.654540 Eh
Sum of electronic and thermal Energies -1912.640732 Eh
Sum of electronic and thermal Enthalpies -1912.639788 Eh
Sum of electronic and thermal Free Energies -1912.697968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 -4.5926 -0.0052 5.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5294 -99.5959 -100.9682 -9.7348 -0.0376 -0.0256

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