GENERAL INFO

Title: 000063407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 3
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: -1241.65048785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 -1.3286 -2.4673 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8805 -153.5113 -157.6706 10.5567 1.0863 -4.1930

JOB |

Energies

Energy Value Units
SCF Done: -1241.65042195 Eh
Zero-point correction 0.431773 Eh
Thermal correction to Energy 0.456315 Eh
Thermal correction to Enthalpy 0.457259 Eh
Thermal correction to Gibbs Free Energy 0.374969 Eh
Sum of electronic and zero-point Energies -1241.218649 Eh
Sum of electronic and thermal Energies -1241.194107 Eh
Sum of electronic and thermal Enthalpies -1241.193163 Eh
Sum of electronic and thermal Free Energies -1241.275453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 0.9015 2.5056 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3513 -153.0107 -157.9657 10.0649 -3.8382 -2.7408

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