GENERAL INFO

Title: 000130188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1244.01402369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 0.5342 0.9637 1.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5362 -166.6047 -163.6988 51.1691 12.7222 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -1244.01408814 Eh
Zero-point correction 0.473341 Eh
Thermal correction to Energy 0.501565 Eh
Thermal correction to Enthalpy 0.502509 Eh
Thermal correction to Gibbs Free Energy 0.408681 Eh
Sum of electronic and zero-point Energies -1243.540747 Eh
Sum of electronic and thermal Energies -1243.512524 Eh
Sum of electronic and thermal Enthalpies -1243.511579 Eh
Sum of electronic and thermal Free Energies -1243.605408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 -0.4054 -1.0257 1.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1717 -166.9613 -163.8022 -49.3936 -18.9060 -0.5567

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