GENERAL INFO

Title: 000250335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23Cl2N3
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: -1934.99580418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9104 -1.6331 -1.8304 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6079 -175.5004 -155.6985 -3.7509 -12.5896 3.2943

JOB |

Energies

Energy Value Units
SCF Done: -1934.99569386 Eh
Zero-point correction 0.402393 Eh
Thermal correction to Energy 0.427207 Eh
Thermal correction to Enthalpy 0.428151 Eh
Thermal correction to Gibbs Free Energy 0.344481 Eh
Sum of electronic and zero-point Energies -1934.593301 Eh
Sum of electronic and thermal Energies -1934.568487 Eh
Sum of electronic and thermal Enthalpies -1934.567543 Eh
Sum of electronic and thermal Free Energies -1934.651213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7059 -2.5269 -0.8832 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0527 -166.1428 -162.7417 -5.6870 -6.7700 11.1662

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