GENERAL INFO

Title: 000038962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2
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: -1269.28271030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0369 3.2160 0.2633 5.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2168 -129.5703 -137.2870 -11.9375 -3.4109 -0.5173

JOB |

Energies

Energy Value Units
SCF Done: -1269.28264968 Eh
Zero-point correction 0.392084 Eh
Thermal correction to Energy 0.413505 Eh
Thermal correction to Enthalpy 0.414449 Eh
Thermal correction to Gibbs Free Energy 0.338551 Eh
Sum of electronic and zero-point Energies -1268.890566 Eh
Sum of electronic and thermal Energies -1268.869145 Eh
Sum of electronic and thermal Enthalpies -1268.868201 Eh
Sum of electronic and thermal Free Energies -1268.944099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2804 2.7751 0.4453 5.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6079 -127.0636 -136.9340 10.4249 -1.1064 0.3859

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