GENERAL INFO

Title: 000268144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2
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: -1070.61063529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1787 1.0881 -0.0317 5.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1714 -89.3774 -99.4331 3.1112 1.7523 -1.8519

JOB |

Energies

Energy Value Units
SCF Done: -1070.61063921 Eh
Zero-point correction 0.206181 Eh
Thermal correction to Energy 0.220162 Eh
Thermal correction to Enthalpy 0.221106 Eh
Thermal correction to Gibbs Free Energy 0.163705 Eh
Sum of electronic and zero-point Energies -1070.404459 Eh
Sum of electronic and thermal Energies -1070.390477 Eh
Sum of electronic and thermal Enthalpies -1070.389533 Eh
Sum of electronic and thermal Free Energies -1070.446934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2524 0.5073 0.3964 5.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1631 -88.5569 -99.9512 0.9994 2.0242 0.1892

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