GENERAL INFO

Title: 000285794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl3NO4
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: -2007.55779953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -2.4499 -1.2876 2.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5442 -103.3251 -117.2380 6.7485 -2.5632 0.1710

JOB |

Energies

Energy Value Units
SCF Done: -2007.55785349 Eh
Zero-point correction 0.172557 Eh
Thermal correction to Energy 0.190214 Eh
Thermal correction to Enthalpy 0.191159 Eh
Thermal correction to Gibbs Free Energy 0.123802 Eh
Sum of electronic and zero-point Energies -2007.385296 Eh
Sum of electronic and thermal Energies -2007.367639 Eh
Sum of electronic and thermal Enthalpies -2007.366695 Eh
Sum of electronic and thermal Free Energies -2007.434051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 1.7368 1.2906 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6492 -104.8142 -109.4460 4.5131 1.5278 9.2211

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