GENERAL INFO

Title: 000196934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117405
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: -1092.59201677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3506 -3.1765 2.3915 5.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2866 -141.8849 -167.7326 5.7850 -2.3603 4.4076

JOB |

Energies

Energy Value Units
SCF Done: -1092.59205043 Eh
Zero-point correction 0.448461 Eh
Thermal correction to Energy 0.470901 Eh
Thermal correction to Enthalpy 0.471846 Eh
Thermal correction to Gibbs Free Energy 0.398970 Eh
Sum of electronic and zero-point Energies -1092.143590 Eh
Sum of electronic and thermal Energies -1092.121149 Eh
Sum of electronic and thermal Enthalpies -1092.120205 Eh
Sum of electronic and thermal Free Energies -1092.193081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2995 3.1347 -2.5350 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5140 -142.0208 -167.9404 -6.3369 2.2771 4.0871

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