GENERAL INFO

Title: 000164176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 N 1 O 1
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: -1625.97801841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3079 -2.3080 1.5804 5.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9982 -120.7876 -119.0472 13.5425 10.7514 1.5759

JOB |

Energies

Energy Value Units
SCF Done: -1625.97802926 Eh
Zero-point correction 0.196366 Eh
Thermal correction to Energy 0.211790 Eh
Thermal correction to Enthalpy 0.212734 Eh
Thermal correction to Gibbs Free Energy 0.151076 Eh
Sum of electronic and zero-point Energies -1625.781663 Eh
Sum of electronic and thermal Energies -1625.766239 Eh
Sum of electronic and thermal Enthalpies -1625.765295 Eh
Sum of electronic and thermal Free Energies -1625.826954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5750 1.0477 -1.9559 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0181 -118.7512 -120.7817 -17.2483 -2.1528 -0.6032

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