GENERAL INFO

Title: 000243283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N3O
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: -1931.61577318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2792 0.3741 0.4250 4.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1694 -168.8419 -171.4137 5.6856 5.9212 12.3225

JOB |

Energies

Energy Value Units
SCF Done: -1931.61577588 Eh
Zero-point correction 0.347291 Eh
Thermal correction to Energy 0.372070 Eh
Thermal correction to Enthalpy 0.373014 Eh
Thermal correction to Gibbs Free Energy 0.288028 Eh
Sum of electronic and zero-point Energies -1931.268485 Eh
Sum of electronic and thermal Energies -1931.243706 Eh
Sum of electronic and thermal Enthalpies -1931.242762 Eh
Sum of electronic and thermal Free Energies -1931.327748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2758 -0.4775 -0.3505 4.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2126 -165.8524 -174.2534 -6.3669 -4.7437 11.7477

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