GENERAL INFO

Title: 000071742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 N 2
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: -1416.71535180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2389 5.4004 -1.1447 5.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5462 -158.2645 -148.4756 19.2449 -3.7934 1.0365

JOB |

Energies

Energy Value Units
SCF Done: -1416.71538294 Eh
Zero-point correction 0.326249 Eh
Thermal correction to Energy 0.346680 Eh
Thermal correction to Enthalpy 0.347624 Eh
Thermal correction to Gibbs Free Energy 0.273891 Eh
Sum of electronic and zero-point Energies -1416.389134 Eh
Sum of electronic and thermal Energies -1416.368703 Eh
Sum of electronic and thermal Enthalpies -1416.367759 Eh
Sum of electronic and thermal Free Energies -1416.441492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 -5.3436 1.3317 5.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6000 -158.5557 -147.9297 -17.6515 4.4197 0.2646

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