GENERAL INFO

Title: 000246429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21Cl2N3O2
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: -1931.86139596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1819 -5.5350 0.0611 5.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6590 -165.7080 -167.4710 -20.1656 -5.6355 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -1931.86138330 Eh
Zero-point correction 0.362977 Eh
Thermal correction to Energy 0.388357 Eh
Thermal correction to Enthalpy 0.389301 Eh
Thermal correction to Gibbs Free Energy 0.302460 Eh
Sum of electronic and zero-point Energies -1931.498406 Eh
Sum of electronic and thermal Energies -1931.473026 Eh
Sum of electronic and thermal Enthalpies -1931.472082 Eh
Sum of electronic and thermal Free Energies -1931.558923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 -5.5139 -0.1861 5.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4002 -165.4732 -167.3230 24.0590 -5.0276 0.4312

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