GENERAL INFO

Title: 000191206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 N 3 O 2
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: -2044.78854830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -1.3337 -0.6707 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5742 -161.6062 -186.6499 3.2730 -6.7369 -2.0484

JOB |

Energies

Energy Value Units
SCF Done: -2044.78856657 Eh
Zero-point correction 0.357825 Eh
Thermal correction to Energy 0.382688 Eh
Thermal correction to Enthalpy 0.383632 Eh
Thermal correction to Gibbs Free Energy 0.301205 Eh
Sum of electronic and zero-point Energies -2044.430741 Eh
Sum of electronic and thermal Energies -2044.405878 Eh
Sum of electronic and thermal Enthalpies -2044.404934 Eh
Sum of electronic and thermal Free Energies -2044.487362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2654 0.7787 1.0121 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4973 -161.1895 -183.8855 1.0909 8.0575 -5.5674

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