GENERAL INFO

Title: 000172289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 3 N 3 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: -2273.17905239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0762 -1.6836 -0.3996 3.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3490 -173.2439 -154.8764 -5.3553 4.2321 1.1752

JOB |

Energies

Energy Value Units
SCF Done: -2273.17903744 Eh
Zero-point correction 0.252294 Eh
Thermal correction to Energy 0.273432 Eh
Thermal correction to Enthalpy 0.274376 Eh
Thermal correction to Gibbs Free Energy 0.197671 Eh
Sum of electronic and zero-point Energies -2272.926744 Eh
Sum of electronic and thermal Energies -2272.905606 Eh
Sum of electronic and thermal Enthalpies -2272.904661 Eh
Sum of electronic and thermal Free Energies -2272.981366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9902 -1.8609 0.2189 3.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8052 -174.1493 -155.3105 5.8646 4.7638 -3.6046

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