GENERAL INFO

Title: 000040779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 3 O 4
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: -2144.92252080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3041 -0.2582 1.5248 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1314 -132.8915 -133.1857 -3.8300 0.0217 8.7426

JOB |

Energies

Energy Value Units
SCF Done: -2144.92245802 Eh
Zero-point correction 0.229365 Eh
Thermal correction to Energy 0.250147 Eh
Thermal correction to Enthalpy 0.251091 Eh
Thermal correction to Gibbs Free Energy 0.176851 Eh
Sum of electronic and zero-point Energies -2144.693093 Eh
Sum of electronic and thermal Energies -2144.672311 Eh
Sum of electronic and thermal Enthalpies -2144.671367 Eh
Sum of electronic and thermal Free Energies -2144.745607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3826 -0.4296 -1.4124 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7674 -133.7095 -132.5346 2.4448 1.3122 -9.2367

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