GENERAL INFO

Title: 000045573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 5
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: -2916.53641934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6759 1.7249 -3.9954 4.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8065 -164.7393 -154.0056 -3.3672 -0.2093 -2.1288

JOB |

Energies

Energy Value Units
SCF Done: -2916.53647384 Eh
Zero-point correction 0.240030 Eh
Thermal correction to Energy 0.261693 Eh
Thermal correction to Enthalpy 0.262638 Eh
Thermal correction to Gibbs Free Energy 0.186430 Eh
Sum of electronic and zero-point Energies -2916.296444 Eh
Sum of electronic and thermal Energies -2916.274780 Eh
Sum of electronic and thermal Enthalpies -2916.273836 Eh
Sum of electronic and thermal Free Energies -2916.350044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8950 -0.7517 4.2462 4.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7829 -164.7994 -151.1588 3.1172 -0.5160 -0.7643

Report data Creative Commons License
This HTML file Creative Commons License