GENERAL INFO

Title: 000175416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 F 1 N 2 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: -1854.77567400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9849 -2.2157 -0.9045 5.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2853 -132.8912 -132.2870 0.7147 4.7762 -2.8556

JOB |

Energies

Energy Value Units
SCF Done: -1854.77573026 Eh
Zero-point correction 0.215451 Eh
Thermal correction to Energy 0.235360 Eh
Thermal correction to Enthalpy 0.236304 Eh
Thermal correction to Gibbs Free Energy 0.162356 Eh
Sum of electronic and zero-point Energies -1854.560280 Eh
Sum of electronic and thermal Energies -1854.540371 Eh
Sum of electronic and thermal Enthalpies -1854.539426 Eh
Sum of electronic and thermal Free Energies -1854.613374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1006 2.1289 -0.1607 5.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3194 -133.7477 -130.9785 1.8849 -2.8576 2.7576

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