GENERAL INFO

Title: 000282641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2N3O
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: -1736.51731112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7630 -1.8603 -0.3263 2.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8819 -135.8232 -136.4578 11.8454 1.0391 -0.5295

JOB |

Energies

Energy Value Units
SCF Done: -1736.51737326 Eh
Zero-point correction 0.229143 Eh
Thermal correction to Energy 0.246998 Eh
Thermal correction to Enthalpy 0.247942 Eh
Thermal correction to Gibbs Free Energy 0.180856 Eh
Sum of electronic and zero-point Energies -1736.288230 Eh
Sum of electronic and thermal Energies -1736.270376 Eh
Sum of electronic and thermal Enthalpies -1736.269431 Eh
Sum of electronic and thermal Free Energies -1736.336517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8674 1.7639 -0.2796 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9445 -137.0803 -136.3862 13.4119 -0.1527 0.3003

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