GENERAL INFO

Title: 000212136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N2O2
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: -1876.52843983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5576 -3.0446 1.8003 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6488 -161.2732 -156.7846 -6.1211 1.3137 -2.6490

JOB |

Energies

Energy Value Units
SCF Done: -1876.52839739 Eh
Zero-point correction 0.343906 Eh
Thermal correction to Energy 0.368750 Eh
Thermal correction to Enthalpy 0.369694 Eh
Thermal correction to Gibbs Free Energy 0.282238 Eh
Sum of electronic and zero-point Energies -1876.184491 Eh
Sum of electronic and thermal Energies -1876.159648 Eh
Sum of electronic and thermal Enthalpies -1876.158704 Eh
Sum of electronic and thermal Free Energies -1876.246159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -2.1768 2.8028 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2000 -156.3196 -157.5634 -0.6820 -7.2099 -2.6808

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