GENERAL INFO

Title: 000245291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO4
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: -1778.91333167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7388 -3.3276 0.1749 5.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6953 -125.1462 -135.9259 -2.0623 -14.1085 0.6843

JOB |

Energies

Energy Value Units
SCF Done: -1778.91334561 Eh
Zero-point correction 0.261715 Eh
Thermal correction to Energy 0.283321 Eh
Thermal correction to Enthalpy 0.284266 Eh
Thermal correction to Gibbs Free Energy 0.207468 Eh
Sum of electronic and zero-point Energies -1778.651630 Eh
Sum of electronic and thermal Energies -1778.630024 Eh
Sum of electronic and thermal Enthalpies -1778.629080 Eh
Sum of electronic and thermal Free Energies -1778.705878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6378 0.8050 1.0628 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8291 -117.6917 -136.9114 -2.8469 -11.5899 1.4422

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