GENERAL INFO

Title: 000156228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 1 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: -1702.56620792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 4.8700 -0.4980 5.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6517 -131.2388 -125.4858 11.6496 4.6775 1.4594

JOB |

Energies

Energy Value Units
SCF Done: -1702.56623568 Eh
Zero-point correction 0.235142 Eh
Thermal correction to Energy 0.254303 Eh
Thermal correction to Enthalpy 0.255248 Eh
Thermal correction to Gibbs Free Energy 0.186106 Eh
Sum of electronic and zero-point Energies -1702.331094 Eh
Sum of electronic and thermal Energies -1702.311932 Eh
Sum of electronic and thermal Enthalpies -1702.310988 Eh
Sum of electronic and thermal Free Energies -1702.380130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7797 -4.7939 0.8983 5.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8355 -131.5225 -125.2341 11.8322 -8.3146 0.2787

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