GENERAL INFO

Title: 000209214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.03844162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7601 -0.1018 -1.2993 3.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0334 -144.4976 -150.4103 3.5460 -5.3327 2.7289

JOB |

Energies

Energy Value Units
SCF Done: -1058.03838489 Eh
Zero-point correction 0.502596 Eh
Thermal correction to Energy 0.530189 Eh
Thermal correction to Enthalpy 0.531133 Eh
Thermal correction to Gibbs Free Energy 0.439412 Eh
Sum of electronic and zero-point Energies -1057.535789 Eh
Sum of electronic and thermal Energies -1057.508196 Eh
Sum of electronic and thermal Enthalpies -1057.507252 Eh
Sum of electronic and thermal Free Energies -1057.598973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6836 -1.0581 -1.0689 3.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6899 -143.9395 -151.3921 2.0573 -6.4388 -0.3748

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