GENERAL INFO

Title: 000297495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl6NO2
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: -3466.05718040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5789 -1.8228 -0.2967 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2239 -188.2673 -168.7642 -3.9352 -4.2653 -4.0998

JOB |

Energies

Energy Value Units
SCF Done: -3466.05714905 Eh
Zero-point correction 0.214652 Eh
Thermal correction to Energy 0.238650 Eh
Thermal correction to Enthalpy 0.239595 Eh
Thermal correction to Gibbs Free Energy 0.157189 Eh
Sum of electronic and zero-point Energies -3465.842497 Eh
Sum of electronic and thermal Energies -3465.818499 Eh
Sum of electronic and thermal Enthalpies -3465.817554 Eh
Sum of electronic and thermal Free Energies -3465.899960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6013 -1.8022 0.0466 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4529 -189.4701 -168.0876 4.5735 -3.2579 0.5710

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