GENERAL INFO

Title: 000256452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25Cl2N3O
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: -1973.31050430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 2.4354 -1.6738 4.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4353 -164.4438 -182.7072 8.5161 -5.0215 -14.7447

JOB |

Energies

Energy Value Units
SCF Done: -1973.31043252 Eh
Zero-point correction 0.421266 Eh
Thermal correction to Energy 0.447486 Eh
Thermal correction to Enthalpy 0.448430 Eh
Thermal correction to Gibbs Free Energy 0.360817 Eh
Sum of electronic and zero-point Energies -1972.889166 Eh
Sum of electronic and thermal Energies -1972.862947 Eh
Sum of electronic and thermal Enthalpies -1972.862003 Eh
Sum of electronic and thermal Free Energies -1972.949615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4580 -2.2179 -1.8362 4.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9819 -167.2087 -179.5845 9.8071 6.5426 16.4074

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