GENERAL INFO

Title: 000007158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1952.03324409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9964 0.9039 -1.9808 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7621 -107.5424 -110.3663 -8.5326 6.4897 3.3318

JOB |

Energies

Energy Value Units
SCF Done: -1952.03322333 Eh
Zero-point correction 0.142188 Eh
Thermal correction to Energy 0.157517 Eh
Thermal correction to Enthalpy 0.158461 Eh
Thermal correction to Gibbs Free Energy 0.096856 Eh
Sum of electronic and zero-point Energies -1951.891035 Eh
Sum of electronic and thermal Energies -1951.875706 Eh
Sum of electronic and thermal Enthalpies -1951.874762 Eh
Sum of electronic and thermal Free Energies -1951.936367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -1.8283 -1.6068 3.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1140 -103.2413 -110.7167 -10.7018 -6.2889 -2.9606

Report data Creative Commons License
This HTML file Creative Commons License