GENERAL INFO

Title: 000233913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO4
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: -2160.96868838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9179 1.1206 -0.4985 5.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4004 -132.7674 -137.5451 -1.6405 -10.9166 5.1093

JOB |

Energies

Energy Value Units
SCF Done: -2160.96866016 Eh
Zero-point correction 0.221056 Eh
Thermal correction to Energy 0.239472 Eh
Thermal correction to Enthalpy 0.240416 Eh
Thermal correction to Gibbs Free Energy 0.172085 Eh
Sum of electronic and zero-point Energies -2160.747604 Eh
Sum of electronic and thermal Energies -2160.729188 Eh
Sum of electronic and thermal Enthalpies -2160.728244 Eh
Sum of electronic and thermal Free Energies -2160.796575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9765 -0.2737 -0.9245 5.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1415 -131.8243 -137.4196 -10.3067 -4.0332 -5.7094

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