GENERAL INFO

Title: 000232979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO5
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: -1814.70303480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1756 -0.5045 4.2457 4.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7772 -126.5836 -142.8834 -12.7407 -16.1004 -4.4797

JOB |

Energies

Energy Value Units
SCF Done: -1814.70300737 Eh
Zero-point correction 0.236609 Eh
Thermal correction to Energy 0.257416 Eh
Thermal correction to Enthalpy 0.258361 Eh
Thermal correction to Gibbs Free Energy 0.181512 Eh
Sum of electronic and zero-point Energies -1814.466398 Eh
Sum of electronic and thermal Energies -1814.445591 Eh
Sum of electronic and thermal Enthalpies -1814.444647 Eh
Sum of electronic and thermal Free Energies -1814.521495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0673 -4.3037 -0.0774 4.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2533 -135.9076 -122.5806 16.8781 -10.1184 1.9003

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