GENERAL INFO

Title: 000285051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN3O
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: -1198.63849316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4903 1.3999 -0.6387 2.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8270 -115.3535 -112.9789 2.4209 -2.4903 -6.4489

JOB |

Energies

Energy Value Units
SCF Done: -1198.63847528 Eh
Zero-point correction 0.181303 Eh
Thermal correction to Energy 0.195323 Eh
Thermal correction to Enthalpy 0.196267 Eh
Thermal correction to Gibbs Free Energy 0.138549 Eh
Sum of electronic and zero-point Energies -1198.457172 Eh
Sum of electronic and thermal Energies -1198.443152 Eh
Sum of electronic and thermal Enthalpies -1198.442208 Eh
Sum of electronic and thermal Free Energies -1198.499927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5259 -1.4668 0.3312 2.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6712 -112.5849 -115.0804 -2.9059 3.1052 -6.7733

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