GENERAL INFO

Title: 000232692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO2
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: -1512.06458118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3396 0.1588 0.0330 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5542 -102.8507 -103.7816 3.6494 2.0946 -0.4343

JOB |

Energies

Energy Value Units
SCF Done: -1512.06454350 Eh
Zero-point correction 0.191243 Eh
Thermal correction to Energy 0.207712 Eh
Thermal correction to Enthalpy 0.208656 Eh
Thermal correction to Gibbs Free Energy 0.144312 Eh
Sum of electronic and zero-point Energies -1511.873301 Eh
Sum of electronic and thermal Energies -1511.856831 Eh
Sum of electronic and thermal Enthalpies -1511.855887 Eh
Sum of electronic and thermal Free Energies -1511.920232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3393 0.0445 0.1755 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5856 -102.7976 -103.3037 -4.6528 -0.3124 -0.4417

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