GENERAL INFO

Title: 000276251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO3
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: -1587.21453337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 -1.4254 1.5272 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0052 -112.5437 -110.1932 5.0560 -6.0031 0.6078

JOB |

Energies

Energy Value Units
SCF Done: -1587.21450288 Eh
Zero-point correction 0.197149 Eh
Thermal correction to Energy 0.213291 Eh
Thermal correction to Enthalpy 0.214235 Eh
Thermal correction to Gibbs Free Energy 0.150955 Eh
Sum of electronic and zero-point Energies -1587.017354 Eh
Sum of electronic and thermal Energies -1587.001212 Eh
Sum of electronic and thermal Enthalpies -1587.000268 Eh
Sum of electronic and thermal Free Energies -1587.063548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5619 2.0728 0.0342 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6610 -111.0726 -110.7621 6.7180 -1.8895 -0.0031

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