GENERAL INFO

Title: 000254278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25Cl2N3
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: -1898.08098835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0361 -0.8869 1.7020 3.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7592 -174.8044 -170.3609 -2.7509 2.5872 0.0891

JOB |

Energies

Energy Value Units
SCF Done: -1898.08093023 Eh
Zero-point correction 0.416471 Eh
Thermal correction to Energy 0.442216 Eh
Thermal correction to Enthalpy 0.443160 Eh
Thermal correction to Gibbs Free Energy 0.355960 Eh
Sum of electronic and zero-point Energies -1897.664459 Eh
Sum of electronic and thermal Energies -1897.638714 Eh
Sum of electronic and thermal Enthalpies -1897.637770 Eh
Sum of electronic and thermal Free Energies -1897.724970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0373 -1.7438 0.7939 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3821 -173.0201 -171.7292 -5.4245 1.0580 -2.0239

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