GENERAL INFO

Title: 000255085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2
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: -1224.07735015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 0.3608 -2.2432 2.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8521 -113.6398 -118.8817 2.4610 -15.8880 0.7156

JOB |

Energies

Energy Value Units
SCF Done: -1224.07729309 Eh
Zero-point correction 0.254871 Eh
Thermal correction to Energy 0.270472 Eh
Thermal correction to Enthalpy 0.271416 Eh
Thermal correction to Gibbs Free Energy 0.209301 Eh
Sum of electronic and zero-point Energies -1223.822422 Eh
Sum of electronic and thermal Energies -1223.806822 Eh
Sum of electronic and thermal Enthalpies -1223.805877 Eh
Sum of electronic and thermal Free Energies -1223.867992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 -0.0155 2.3798 2.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4675 -113.5479 -115.6654 -0.0249 -13.7650 0.0313

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