GENERAL INFO

Title: 000212148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125547
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: -1876.52526340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3817 3.0608 -1.4782 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2002 -148.3349 -168.2304 -3.0016 13.0308 1.6923

JOB |

Energies

Energy Value Units
SCF Done: -1876.52526987 Eh
Zero-point correction 0.342901 Eh
Thermal correction to Energy 0.367786 Eh
Thermal correction to Enthalpy 0.368730 Eh
Thermal correction to Gibbs Free Energy 0.282830 Eh
Sum of electronic and zero-point Energies -1876.182369 Eh
Sum of electronic and thermal Energies -1876.157484 Eh
Sum of electronic and thermal Enthalpies -1876.156540 Eh
Sum of electronic and thermal Free Energies -1876.242440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4863 -3.2471 -0.9580 3.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8587 -148.2744 -165.5593 -6.3049 -14.3655 -5.1520

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