GENERAL INFO

Title: 000222649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl3NO4
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: -2120.53442178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 0.6563 -2.9374 3.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0626 -125.6413 -130.7587 1.0821 8.3176 2.0478

JOB |

Energies

Energy Value Units
SCF Done: -2120.53429232 Eh
Zero-point correction 0.169077 Eh
Thermal correction to Energy 0.187310 Eh
Thermal correction to Enthalpy 0.188254 Eh
Thermal correction to Gibbs Free Energy 0.117219 Eh
Sum of electronic and zero-point Energies -2120.365215 Eh
Sum of electronic and thermal Energies -2120.346982 Eh
Sum of electronic and thermal Enthalpies -2120.346038 Eh
Sum of electronic and thermal Free Energies -2120.417074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 2.9972 0.3116 3.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5634 -131.8091 -123.9955 7.8543 -0.4470 2.9097

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