GENERAL INFO

Title: 000285027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2
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: -1146.77120759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 1.6020 0.0003 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8736 -89.6097 -115.5358 11.2973 -0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1146.77120046 Eh
Zero-point correction 0.220796 Eh
Thermal correction to Energy 0.234405 Eh
Thermal correction to Enthalpy 0.235349 Eh
Thermal correction to Gibbs Free Energy 0.180128 Eh
Sum of electronic and zero-point Energies -1146.550404 Eh
Sum of electronic and thermal Energies -1146.536796 Eh
Sum of electronic and thermal Enthalpies -1146.535851 Eh
Sum of electronic and thermal Free Energies -1146.591073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5271 -1.5281 0.0003 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6090 -86.5368 -115.5358 3.7347 0.0004 -0.0004

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