GENERAL INFO

Title: 000278885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl2N2O2
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: -1994.32399157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3637 -3.6178 -0.3285 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5377 -178.3456 -186.3237 -29.4455 -11.8621 7.2174

JOB |

Energies

Energy Value Units
SCF Done: -1994.32402750 Eh
Zero-point correction 0.430750 Eh
Thermal correction to Energy 0.458705 Eh
Thermal correction to Enthalpy 0.459649 Eh
Thermal correction to Gibbs Free Energy 0.364578 Eh
Sum of electronic and zero-point Energies -1993.893277 Eh
Sum of electronic and thermal Energies -1993.865323 Eh
Sum of electronic and thermal Enthalpies -1993.864379 Eh
Sum of electronic and thermal Free Energies -1993.959449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7244 -3.4711 -0.1839 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3757 -171.7217 -188.3696 31.4087 -6.7279 -6.3813

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