GENERAL INFO

Title: 000127360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67706
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: -1241.61583272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0694 -0.2275 2.7881 6.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4660 -144.4843 -158.6064 2.1613 7.2368 8.2891

JOB |

Energies

Energy Value Units
SCF Done: -1241.61585148 Eh
Zero-point correction 0.427526 Eh
Thermal correction to Energy 0.454788 Eh
Thermal correction to Enthalpy 0.455732 Eh
Thermal correction to Gibbs Free Energy 0.366720 Eh
Sum of electronic and zero-point Energies -1241.188326 Eh
Sum of electronic and thermal Energies -1241.161063 Eh
Sum of electronic and thermal Enthalpies -1241.160119 Eh
Sum of electronic and thermal Free Energies -1241.249132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1196 -3.1590 -2.9098 6.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4565 -159.9240 -157.3317 24.6220 -1.2049 11.4281

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