GENERAL INFO

Title: 000003689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 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: -1020.25740127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2837 3.3579 -2.2552 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4361 -135.2459 -148.7993 17.8993 -5.9412 -0.4642

JOB |

Energies

Energy Value Units
SCF Done: -1020.25737975 Eh
Zero-point correction 0.432839 Eh
Thermal correction to Energy 0.455460 Eh
Thermal correction to Enthalpy 0.456404 Eh
Thermal correction to Gibbs Free Energy 0.377983 Eh
Sum of electronic and zero-point Energies -1019.824541 Eh
Sum of electronic and thermal Energies -1019.801920 Eh
Sum of electronic and thermal Enthalpies -1019.800976 Eh
Sum of electronic and thermal Free Energies -1019.879397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2845 2.1460 -3.4278 4.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3314 -137.2916 -145.6913 13.6643 -12.2767 -5.8154

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