GENERAL INFO

Title: 000197140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 4 N 1 O 2
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: -2354.64956951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7400 1.5982 -2.0177 3.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6585 -115.2273 -115.3284 -0.3490 3.7427 -1.6609

JOB |

Energies

Energy Value Units
SCF Done: -2354.64949320 Eh
Zero-point correction 0.164173 Eh
Thermal correction to Energy 0.179948 Eh
Thermal correction to Enthalpy 0.180892 Eh
Thermal correction to Gibbs Free Energy 0.118353 Eh
Sum of electronic and zero-point Energies -2354.485320 Eh
Sum of electronic and thermal Energies -2354.469545 Eh
Sum of electronic and thermal Enthalpies -2354.468601 Eh
Sum of electronic and thermal Free Energies -2354.531140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6502 2.5839 0.5018 3.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4807 -113.7462 -117.0463 1.3278 2.5701 -0.2375

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