GENERAL INFO

Title: 000201958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 7
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: -1083.93100900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6094 0.5641 -0.2356 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1388 -134.9094 -147.3468 -10.4627 9.7118 -0.1267

JOB |

Energies

Energy Value Units
SCF Done: -1083.93100911 Eh
Zero-point correction 0.439150 Eh
Thermal correction to Energy 0.463956 Eh
Thermal correction to Enthalpy 0.464900 Eh
Thermal correction to Gibbs Free Energy 0.380422 Eh
Sum of electronic and zero-point Energies -1083.491859 Eh
Sum of electronic and thermal Energies -1083.467053 Eh
Sum of electronic and thermal Enthalpies -1083.466109 Eh
Sum of electronic and thermal Free Energies -1083.550587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6177 0.5227 0.2049 3.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5855 -135.1993 -147.4170 10.7397 9.4317 -0.3732

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