GENERAL INFO

Title: 000063191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 N 2 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: -1833.74518303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1035 2.1507 2.5369 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9324 -148.4700 -151.8797 3.1026 -1.9534 0.5070

JOB |

Energies

Energy Value Units
SCF Done: -1833.74514742 Eh
Zero-point correction 0.250895 Eh
Thermal correction to Energy 0.270654 Eh
Thermal correction to Enthalpy 0.271599 Eh
Thermal correction to Gibbs Free Energy 0.197984 Eh
Sum of electronic and zero-point Energies -1833.494253 Eh
Sum of electronic and thermal Energies -1833.474493 Eh
Sum of electronic and thermal Enthalpies -1833.473549 Eh
Sum of electronic and thermal Free Energies -1833.547163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1251 2.9241 -1.5685 3.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4475 -148.3754 -151.8442 -4.1619 -2.0574 0.8566

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