GENERAL INFO

Title: 000183005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 3 O 3
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: -1275.19879489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 -3.0081 0.6844 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4441 -90.7454 -113.6863 13.7169 2.9430 -0.1095

JOB |

Energies

Energy Value Units
SCF Done: -1275.19878698 Eh
Zero-point correction 0.219327 Eh
Thermal correction to Energy 0.237921 Eh
Thermal correction to Enthalpy 0.238865 Eh
Thermal correction to Gibbs Free Energy 0.167240 Eh
Sum of electronic and zero-point Energies -1274.979460 Eh
Sum of electronic and thermal Energies -1274.960866 Eh
Sum of electronic and thermal Enthalpies -1274.959922 Eh
Sum of electronic and thermal Free Energies -1275.031547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1579 3.1236 0.7524 3.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2321 -87.7962 -113.2249 7.2573 -1.0792 1.0561

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