GENERAL INFO

Title: 000189364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 5
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: -1433.96787295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3283 5.1393 -0.2291 5.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3047 -165.9521 -144.1187 5.1540 5.9995 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -1433.96784745 Eh
Zero-point correction 0.415662 Eh
Thermal correction to Energy 0.441128 Eh
Thermal correction to Enthalpy 0.442072 Eh
Thermal correction to Gibbs Free Energy 0.356918 Eh
Sum of electronic and zero-point Energies -1433.552185 Eh
Sum of electronic and thermal Energies -1433.526719 Eh
Sum of electronic and thermal Enthalpies -1433.525775 Eh
Sum of electronic and thermal Free Energies -1433.610930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 -5.0782 -0.4097 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3294 -163.1819 -144.0732 6.7602 -5.8189 -1.6281

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