GENERAL INFO

Title: 000287225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl2N3O3
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: -2119.93860903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7909 -2.0758 0.3812 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6507 -186.4170 -174.1368 -12.2786 3.5604 3.6309

JOB |

Energies

Energy Value Units
SCF Done: -2119.93857798 Eh
Zero-point correction 0.360059 Eh
Thermal correction to Energy 0.387196 Eh
Thermal correction to Enthalpy 0.388140 Eh
Thermal correction to Gibbs Free Energy 0.296498 Eh
Sum of electronic and zero-point Energies -2119.578519 Eh
Sum of electronic and thermal Energies -2119.551382 Eh
Sum of electronic and thermal Enthalpies -2119.550438 Eh
Sum of electronic and thermal Free Energies -2119.642080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6599 -1.0569 -2.0779 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3483 -175.2696 -187.3910 3.2213 10.0303 -5.5106

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