GENERAL INFO

Title: 000064173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 2 N 5 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1968.80248086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6386 -1.7091 3.0000 8.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7915 -168.5342 -152.3691 -3.6088 6.0172 -9.3755

JOB |

Energies

Energy Value Units
SCF Done: -1968.80226838 Eh
Zero-point correction 0.432242 Eh
Thermal correction to Energy 0.455117 Eh
Thermal correction to Enthalpy 0.456062 Eh
Thermal correction to Gibbs Free Energy 0.377742 Eh
Sum of electronic and zero-point Energies -1968.370026 Eh
Sum of electronic and thermal Energies -1968.347151 Eh
Sum of electronic and thermal Enthalpies -1968.346207 Eh
Sum of electronic and thermal Free Energies -1968.424527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4650 2.2290 2.7673 11.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3277 -162.2843 -158.2849 -7.1419 -9.2630 12.4054

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