GENERAL INFO

Title: 000231810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Cl7NO2
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: -3921.90504149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7308 -0.0012 1.6352 1.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4569 -180.9634 -173.5579 0.0038 0.9027 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -3921.90503906 Eh
Zero-point correction 0.140729 Eh
Thermal correction to Energy 0.163179 Eh
Thermal correction to Enthalpy 0.164124 Eh
Thermal correction to Gibbs Free Energy 0.083563 Eh
Sum of electronic and zero-point Energies -3921.764310 Eh
Sum of electronic and thermal Energies -3921.741860 Eh
Sum of electronic and thermal Enthalpies -3921.740916 Eh
Sum of electronic and thermal Free Energies -3921.821476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 -0.0007 -1.6444 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8435 -180.9632 -173.6380 -0.0026 0.1367 0.0021

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