GENERAL INFO

Title: 000270296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2NO2
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: -1778.48111390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1643 2.2060 0.3682 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1434 -126.2001 -143.0444 -1.2821 -0.4704 4.3140

JOB |

Energies

Energy Value Units
SCF Done: -1778.48112012 Eh
Zero-point correction 0.233454 Eh
Thermal correction to Energy 0.252623 Eh
Thermal correction to Enthalpy 0.253567 Eh
Thermal correction to Gibbs Free Energy 0.182586 Eh
Sum of electronic and zero-point Energies -1778.247666 Eh
Sum of electronic and thermal Energies -1778.228497 Eh
Sum of electronic and thermal Enthalpies -1778.227553 Eh
Sum of electronic and thermal Free Energies -1778.298534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 2.2151 -0.0198 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7472 -124.6870 -144.0120 -3.8293 -0.3266 1.1827

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