GENERAL INFO

Title: 000262686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl3NO4
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: -2351.18278832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7175 2.9177 0.9075 5.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0865 -166.5225 -157.2516 -0.9781 -6.6982 -0.9792

JOB |

Energies

Energy Value Units
SCF Done: -2351.18273455 Eh
Zero-point correction 0.246932 Eh
Thermal correction to Energy 0.269739 Eh
Thermal correction to Enthalpy 0.270683 Eh
Thermal correction to Gibbs Free Energy 0.190634 Eh
Sum of electronic and zero-point Energies -2350.935802 Eh
Sum of electronic and thermal Energies -2350.912996 Eh
Sum of electronic and thermal Enthalpies -2350.912052 Eh
Sum of electronic and thermal Free Energies -2350.992101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5270 2.8963 -1.6447 5.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7128 -163.3522 -159.2491 -3.9584 -6.8524 2.2086

Report data Creative Commons License
This HTML file Creative Commons License