GENERAL INFO

Title: 000231660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl3NO3
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: -2012.13331979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2569 -1.9696 -1.2736 2.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0395 -111.8917 -124.9570 0.2866 0.4944 2.8872

JOB |

Energies

Energy Value Units
SCF Done: -2012.13331614 Eh
Zero-point correction 0.247815 Eh
Thermal correction to Energy 0.267650 Eh
Thermal correction to Enthalpy 0.268594 Eh
Thermal correction to Gibbs Free Energy 0.197026 Eh
Sum of electronic and zero-point Energies -2011.885501 Eh
Sum of electronic and thermal Energies -2011.865666 Eh
Sum of electronic and thermal Enthalpies -2011.864722 Eh
Sum of electronic and thermal Free Energies -2011.936290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2303 0.0589 2.3472 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8686 -123.4560 -114.1102 0.5420 -1.6652 5.2116

Report data Creative Commons License
This HTML file Creative Commons License