GENERAL INFO

Title: 000279844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O5
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: -1393.17630895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -1.5131 -6.2161 6.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7701 -158.8857 -173.1048 -12.7702 -1.2183 -0.6308

JOB |

Energies

Energy Value Units
SCF Done: -1393.17625940 Eh
Zero-point correction 0.459271 Eh
Thermal correction to Energy 0.489065 Eh
Thermal correction to Enthalpy 0.490010 Eh
Thermal correction to Gibbs Free Energy 0.391463 Eh
Sum of electronic and zero-point Energies -1392.716988 Eh
Sum of electronic and thermal Energies -1392.687194 Eh
Sum of electronic and thermal Enthalpies -1392.686250 Eh
Sum of electronic and thermal Free Energies -1392.784796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 5.0159 4.0423 6.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8911 -167.7755 -166.5209 14.7428 -7.5605 -5.2479

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