GENERAL INFO

Title: 000224470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO3
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: -1703.78252772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4406 -0.5874 -1.5189 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1747 -122.4489 -125.2972 -18.1693 -5.8788 -9.3966

JOB |

Energies

Energy Value Units
SCF Done: -1703.78254004 Eh
Zero-point correction 0.259404 Eh
Thermal correction to Energy 0.279055 Eh
Thermal correction to Enthalpy 0.279999 Eh
Thermal correction to Gibbs Free Energy 0.206224 Eh
Sum of electronic and zero-point Energies -1703.523136 Eh
Sum of electronic and thermal Energies -1703.503485 Eh
Sum of electronic and thermal Enthalpies -1703.502541 Eh
Sum of electronic and thermal Free Energies -1703.576316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4706 -0.5436 1.4866 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4535 -122.0058 -126.0603 18.1770 -7.6122 9.6875

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