GENERAL INFO

Title: 000184205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112835
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: -1625.92433592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5058 -0.3937 1.5895 3.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0793 -113.1086 -122.5818 -6.3596 -10.1455 1.1009

JOB |

Energies

Energy Value Units
SCF Done: -1625.92439629 Eh
Zero-point correction 0.193514 Eh
Thermal correction to Energy 0.210364 Eh
Thermal correction to Enthalpy 0.211308 Eh
Thermal correction to Gibbs Free Energy 0.145732 Eh
Sum of electronic and zero-point Energies -1625.730882 Eh
Sum of electronic and thermal Energies -1625.714032 Eh
Sum of electronic and thermal Enthalpies -1625.713088 Eh
Sum of electronic and thermal Free Energies -1625.778664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4422 -0.8504 -1.5483 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4438 -113.4151 -122.5864 2.3015 -10.5007 -3.6143

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