GENERAL INFO

Title: 000100981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 2 N 1 O 2
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: -1778.47429267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7717 2.2622 -2.1247 4.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5651 -133.6637 -144.3006 -15.1773 0.8510 10.6476

JOB |

Energies

Energy Value Units
SCF Done: -1778.47427105 Eh
Zero-point correction 0.234754 Eh
Thermal correction to Energy 0.253421 Eh
Thermal correction to Enthalpy 0.254365 Eh
Thermal correction to Gibbs Free Energy 0.185697 Eh
Sum of electronic and zero-point Energies -1778.239518 Eh
Sum of electronic and thermal Energies -1778.220850 Eh
Sum of electronic and thermal Enthalpies -1778.219906 Eh
Sum of electronic and thermal Free Energies -1778.288574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 2.5166 1.5597 4.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8036 -137.4598 -139.9696 14.8353 -2.0295 -11.6759

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