GENERAL INFO

Title: 000236932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144894
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: -1778.45831710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 3.9408 0.4111 4.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5024 -121.2554 -143.8141 -0.1979 0.4670 2.4122

JOB |

Energies

Energy Value Units
SCF Done: -1778.45834094 Eh
Zero-point correction 0.233566 Eh
Thermal correction to Energy 0.252830 Eh
Thermal correction to Enthalpy 0.253774 Eh
Thermal correction to Gibbs Free Energy 0.183121 Eh
Sum of electronic and zero-point Energies -1778.224775 Eh
Sum of electronic and thermal Energies -1778.205511 Eh
Sum of electronic and thermal Enthalpies -1778.204567 Eh
Sum of electronic and thermal Free Energies -1778.275220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0157 3.4377 -0.0032 4.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9787 -120.1172 -144.0867 5.7805 0.0576 -0.1734

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