GENERAL INFO

Title: 000086435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1625.26323268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8182 -0.0983 -2.0406 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1750 -112.2090 -118.4687 -0.8863 -2.0980 0.9728

JOB |

Energies

Energy Value Units
SCF Done: -1625.26323786 Eh
Zero-point correction 0.204050 Eh
Thermal correction to Energy 0.220395 Eh
Thermal correction to Enthalpy 0.221339 Eh
Thermal correction to Gibbs Free Energy 0.157883 Eh
Sum of electronic and zero-point Energies -1625.059188 Eh
Sum of electronic and thermal Energies -1625.042843 Eh
Sum of electronic and thermal Enthalpies -1625.041899 Eh
Sum of electronic and thermal Free Energies -1625.105355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8003 -0.4110 -2.0256 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7184 -111.9344 -118.4640 -1.7403 -2.8549 0.3088

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