GENERAL INFO

Title: 000127849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 N 4 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: -1561.07594159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3932 -5.7330 -0.1193 8.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6396 -155.6533 -152.2921 -4.5504 -2.9530 -11.2826

JOB |

Energies

Energy Value Units
SCF Done: -1561.07599711 Eh
Zero-point correction 0.303939 Eh
Thermal correction to Energy 0.326240 Eh
Thermal correction to Enthalpy 0.327184 Eh
Thermal correction to Gibbs Free Energy 0.249979 Eh
Sum of electronic and zero-point Energies -1560.772058 Eh
Sum of electronic and thermal Energies -1560.749757 Eh
Sum of electronic and thermal Enthalpies -1560.748813 Eh
Sum of electronic and thermal Free Energies -1560.826018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0490 6.0961 -0.0866 8.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3980 -155.9736 -151.5563 1.2151 3.8261 -10.6736

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