GENERAL INFO

Title: 000240684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17ClN2
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: -1454.78148839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9934 0.8040 1.2697 2.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5322 -149.1535 -151.5765 6.9561 -1.0208 -3.7074

JOB |

Energies

Energy Value Units
SCF Done: -1454.78152153 Eh
Zero-point correction 0.330878 Eh
Thermal correction to Energy 0.352211 Eh
Thermal correction to Enthalpy 0.353155 Eh
Thermal correction to Gibbs Free Energy 0.277175 Eh
Sum of electronic and zero-point Energies -1454.450643 Eh
Sum of electronic and thermal Energies -1454.429310 Eh
Sum of electronic and thermal Enthalpies -1454.428366 Eh
Sum of electronic and thermal Free Energies -1454.504346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5359 1.9449 0.3036 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2138 -153.9257 -147.5177 -1.5379 -4.6745 -0.0203

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