GENERAL INFO

Title: 000206103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl3
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: -1535.10076868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0007 0.8463 -0.3283 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7022 -63.5933 -62.4811 1.5028 -0.8906 -0.1100

JOB |

Energies

Energy Value Units
SCF Done: -1535.10076913 Eh
Zero-point correction 0.079281 Eh
Thermal correction to Energy 0.087904 Eh
Thermal correction to Enthalpy 0.088849 Eh
Thermal correction to Gibbs Free Energy 0.044187 Eh
Sum of electronic and zero-point Energies -1535.021488 Eh
Sum of electronic and thermal Energies -1535.012865 Eh
Sum of electronic and thermal Enthalpies -1535.011920 Eh
Sum of electronic and thermal Free Energies -1535.056583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6406 1.4450 -0.2200 2.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8930 -61.8674 -62.5278 2.8472 -0.5603 -0.5924

Report data Creative Commons License
This HTML file Creative Commons License