GENERAL INFO

Title: 000276820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174442
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: -1778.46012773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4516 -0.1030 -1.5319 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0004 -144.4978 -141.0805 -1.8818 1.7208 -5.6748

JOB |

Energies

Energy Value Units
SCF Done: -1778.46011433 Eh
Zero-point correction 0.233585 Eh
Thermal correction to Energy 0.252377 Eh
Thermal correction to Enthalpy 0.253321 Eh
Thermal correction to Gibbs Free Energy 0.183992 Eh
Sum of electronic and zero-point Energies -1778.226530 Eh
Sum of electronic and thermal Energies -1778.207737 Eh
Sum of electronic and thermal Enthalpies -1778.206793 Eh
Sum of electronic and thermal Free Energies -1778.276123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4589 -1.3652 -0.6872 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4770 -146.6861 -138.5720 0.1070 1.9787 4.2062

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