GENERAL INFO

Title: 000001872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1092.52464897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 -3.1501 -2.1524 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4891 -154.5343 -158.4937 -2.3089 5.7222 -3.6401

JOB |

Energies

Energy Value Units
SCF Done: -1092.52466328 Eh
Zero-point correction 0.444168 Eh
Thermal correction to Energy 0.468998 Eh
Thermal correction to Enthalpy 0.469942 Eh
Thermal correction to Gibbs Free Energy 0.387958 Eh
Sum of electronic and zero-point Energies -1092.080496 Eh
Sum of electronic and thermal Energies -1092.055665 Eh
Sum of electronic and thermal Enthalpies -1092.054721 Eh
Sum of electronic and thermal Free Energies -1092.136705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 3.2189 2.0616 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3961 -154.9570 -158.4051 1.3117 -5.0291 -3.5821

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