GENERAL INFO

Title: 000053740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -2453.86157289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9466 0.9653 -1.6710 2.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4877 -85.9716 -86.6140 -0.6987 -5.3807 1.3487

JOB |

Energies

Energy Value Units
SCF Done: -2453.86154642 Eh
Zero-point correction 0.061217 Eh
Thermal correction to Energy 0.071965 Eh
Thermal correction to Enthalpy 0.072909 Eh
Thermal correction to Gibbs Free Energy 0.021286 Eh
Sum of electronic and zero-point Energies -2453.800329 Eh
Sum of electronic and thermal Energies -2453.789581 Eh
Sum of electronic and thermal Enthalpies -2453.788637 Eh
Sum of electronic and thermal Free Energies -2453.840260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 0.7217 -1.8322 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0878 -85.5656 -86.0033 -0.8467 -4.9443 1.4545

Report data Creative Commons License
This HTML file Creative Commons License