GENERAL INFO

Title: 000234671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2O2
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: -1837.35462029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4165 -2.6307 -0.0040 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6546 -141.9832 -154.9827 16.2984 0.0138 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -1837.35461980 Eh
Zero-point correction 0.315565 Eh
Thermal correction to Energy 0.338984 Eh
Thermal correction to Enthalpy 0.339928 Eh
Thermal correction to Gibbs Free Energy 0.260391 Eh
Sum of electronic and zero-point Energies -1837.039054 Eh
Sum of electronic and thermal Energies -1837.015636 Eh
Sum of electronic and thermal Enthalpies -1837.014692 Eh
Sum of electronic and thermal Free Energies -1837.094229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4154 -2.6308 -0.0003 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3477 -141.7661 -154.9828 -15.3515 -0.0016 0.0018

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