GENERAL INFO

Title: 000292735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2NO3
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: -1854.77591801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8439 -1.1014 -0.4881 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5754 -171.0065 -143.4472 -10.7818 -15.3316 0.5203

JOB |

Energies

Energy Value Units
SCF Done: -1854.77591071 Eh
Zero-point correction 0.260419 Eh
Thermal correction to Energy 0.281139 Eh
Thermal correction to Enthalpy 0.282083 Eh
Thermal correction to Gibbs Free Energy 0.207339 Eh
Sum of electronic and zero-point Energies -1854.515492 Eh
Sum of electronic and thermal Energies -1854.494771 Eh
Sum of electronic and thermal Enthalpies -1854.493827 Eh
Sum of electronic and thermal Free Energies -1854.568572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9207 0.9243 -0.0153 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6032 -170.4556 -139.1408 -13.1444 18.7429 -1.9376

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