GENERAL INFO

Title: 000243705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl4NO
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: -2124.94532398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8802 -0.1414 0.5964 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8944 -92.0540 -85.4223 -7.8897 -2.9890 -2.5658

JOB |

Energies

Energy Value Units
SCF Done: -2124.94531753 Eh
Zero-point correction 0.091355 Eh
Thermal correction to Energy 0.103121 Eh
Thermal correction to Enthalpy 0.104065 Eh
Thermal correction to Gibbs Free Energy 0.049456 Eh
Sum of electronic and zero-point Energies -2124.853962 Eh
Sum of electronic and thermal Energies -2124.842197 Eh
Sum of electronic and thermal Enthalpies -2124.841253 Eh
Sum of electronic and thermal Free Energies -2124.895862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9064 0.2996 -0.3659 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7797 -90.7740 -84.4953 9.9325 0.6645 0.2312

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