GENERAL INFO

Title: 000040497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25597
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: -2453.85828033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4632 0.1530 -0.5054 0.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5986 -91.7597 -87.2505 -0.7644 -0.6238 -4.1382

JOB |

Energies

Energy Value Units
SCF Done: -2453.85827742 Eh
Zero-point correction 0.061298 Eh
Thermal correction to Energy 0.072027 Eh
Thermal correction to Enthalpy 0.072972 Eh
Thermal correction to Gibbs Free Energy 0.021805 Eh
Sum of electronic and zero-point Energies -2453.796980 Eh
Sum of electronic and thermal Energies -2453.786250 Eh
Sum of electronic and thermal Enthalpies -2453.785306 Eh
Sum of electronic and thermal Free Energies -2453.836472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4470 0.0591 -0.5388 0.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6498 -93.8504 -85.0142 -1.4341 0.4622 1.4973

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