GENERAL INFO

Title: 000240869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN3O
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: -1239.09395798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 -5.1837 0.7331 5.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3169 -108.0268 -119.9257 -6.2355 -0.6390 2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1239.09396938 Eh
Zero-point correction 0.230810 Eh
Thermal correction to Energy 0.247972 Eh
Thermal correction to Enthalpy 0.248916 Eh
Thermal correction to Gibbs Free Energy 0.182876 Eh
Sum of electronic and zero-point Energies -1238.863160 Eh
Sum of electronic and thermal Energies -1238.845997 Eh
Sum of electronic and thermal Enthalpies -1238.845053 Eh
Sum of electronic and thermal Free Energies -1238.911093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 5.1797 0.7664 5.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5483 -107.3654 -120.0253 -2.9379 1.3238 -2.6645

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