GENERAL INFO

Title: 000208806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1091.55580465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 -1.0660 -0.9247 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1408 -142.3546 -151.8446 5.2558 -1.1947 3.5727

JOB |

Energies

Energy Value Units
SCF Done: -1091.55573424 Eh
Zero-point correction 0.437579 Eh
Thermal correction to Energy 0.461051 Eh
Thermal correction to Enthalpy 0.461995 Eh
Thermal correction to Gibbs Free Energy 0.381258 Eh
Sum of electronic and zero-point Energies -1091.118155 Eh
Sum of electronic and thermal Energies -1091.094683 Eh
Sum of electronic and thermal Enthalpies -1091.093739 Eh
Sum of electronic and thermal Free Energies -1091.174476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9998 -0.7884 0.9605 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9083 -141.3625 -152.0249 -3.8825 -1.4511 -3.2587

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