GENERAL INFO

Title: 000023186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1059.51502596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 1.1651 -0.1334 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2046 -148.2085 -143.9662 -5.8164 4.9660 3.5640

JOB |

Energies

Energy Value Units
SCF Done: -1059.51504928 Eh
Zero-point correction 0.460621 Eh
Thermal correction to Energy 0.485111 Eh
Thermal correction to Enthalpy 0.486055 Eh
Thermal correction to Gibbs Free Energy 0.405331 Eh
Sum of electronic and zero-point Energies -1059.054428 Eh
Sum of electronic and thermal Energies -1059.029938 Eh
Sum of electronic and thermal Enthalpies -1059.028994 Eh
Sum of electronic and thermal Free Energies -1059.109718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3487 1.1072 0.1874 1.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1544 -149.8867 -144.0788 4.0982 4.2574 -4.7315

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