GENERAL INFO

Title: 000229748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26Cl2N2O2
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: -1880.15658193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 -0.7571 -0.0279 0.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5712 -156.6856 -150.4285 0.1367 -30.7017 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -1880.15657601 Eh
Zero-point correction 0.410202 Eh
Thermal correction to Energy 0.437181 Eh
Thermal correction to Enthalpy 0.438125 Eh
Thermal correction to Gibbs Free Energy 0.347362 Eh
Sum of electronic and zero-point Energies -1879.746374 Eh
Sum of electronic and thermal Energies -1879.719395 Eh
Sum of electronic and thermal Enthalpies -1879.718451 Eh
Sum of electronic and thermal Free Energies -1879.809214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 0.7572 -0.0233 0.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8355 -156.3150 -150.1628 -0.2660 30.3089 0.0732

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