GENERAL INFO

Title: 000077677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 6 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: -1632.16259097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1795 1.2694 0.6888 7.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1048 -196.2052 -161.6681 -1.9659 1.7822 -0.6701

JOB |

Energies

Energy Value Units
SCF Done: -1632.16257470 Eh
Zero-point correction 0.303686 Eh
Thermal correction to Energy 0.328981 Eh
Thermal correction to Enthalpy 0.329925 Eh
Thermal correction to Gibbs Free Energy 0.242921 Eh
Sum of electronic and zero-point Energies -1631.858888 Eh
Sum of electronic and thermal Energies -1631.833594 Eh
Sum of electronic and thermal Enthalpies -1631.832650 Eh
Sum of electronic and thermal Free Energies -1631.919654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2252 -0.9886 -0.6692 7.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2100 -195.8554 -161.6904 -1.0229 -1.8275 -0.2926

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