GENERAL INFO

Title: 000224594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl3NO
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: -1972.39123128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9251 -1.1304 0.3483 1.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8889 -113.6675 -118.0804 8.7087 1.7370 -1.0980

JOB |

Energies

Energy Value Units
SCF Done: -1972.39120829 Eh
Zero-point correction 0.191826 Eh
Thermal correction to Energy 0.207509 Eh
Thermal correction to Enthalpy 0.208453 Eh
Thermal correction to Gibbs Free Energy 0.146893 Eh
Sum of electronic and zero-point Energies -1972.199382 Eh
Sum of electronic and thermal Energies -1972.183700 Eh
Sum of electronic and thermal Enthalpies -1972.182755 Eh
Sum of electronic and thermal Free Energies -1972.244316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9923 1.0814 0.3179 1.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5753 -112.8044 -118.1231 8.5908 -1.7433 0.7852

Report data Creative Commons License
This HTML file Creative Commons License