GENERAL INFO

Title: 000154800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 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: -2235.73979430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4504 0.5816 -0.0004 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9170 -94.8817 -93.8232 -9.0771 -0.0037 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2235.73982493 Eh
Zero-point correction 0.055992 Eh
Thermal correction to Energy 0.067717 Eh
Thermal correction to Enthalpy 0.068661 Eh
Thermal correction to Gibbs Free Energy 0.016433 Eh
Sum of electronic and zero-point Energies -2235.683833 Eh
Sum of electronic and thermal Energies -2235.672108 Eh
Sum of electronic and thermal Enthalpies -2235.671164 Eh
Sum of electronic and thermal Free Energies -2235.723392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4830 0.4925 -0.0004 1.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6339 -93.4083 -93.8231 -8.0209 -0.0038 -0.0004

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