GENERAL INFO

Title: 000265452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2O2
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: -1875.37205457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 0.2740 -1.1412 1.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2170 -161.9895 -151.5136 -1.0147 2.0228 6.1731

JOB |

Energies

Energy Value Units
SCF Done: -1875.37205974 Eh
Zero-point correction 0.323268 Eh
Thermal correction to Energy 0.346602 Eh
Thermal correction to Enthalpy 0.347546 Eh
Thermal correction to Gibbs Free Energy 0.265120 Eh
Sum of electronic and zero-point Energies -1875.048791 Eh
Sum of electronic and thermal Energies -1875.025458 Eh
Sum of electronic and thermal Enthalpies -1875.024514 Eh
Sum of electronic and thermal Free Energies -1875.106940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5665 -0.2747 -1.1466 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9924 -161.9578 -151.6509 -1.0045 -2.7591 -6.3698

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