GENERAL INFO

Title: 000063691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 5
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: -1393.10153228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6919 1.2120 -1.6918 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3077 -165.5123 -179.3837 6.4550 2.4514 9.8349

JOB |

Energies

Energy Value Units
SCF Done: -1393.10150779 Eh
Zero-point correction 0.457748 Eh
Thermal correction to Energy 0.488234 Eh
Thermal correction to Enthalpy 0.489178 Eh
Thermal correction to Gibbs Free Energy 0.390450 Eh
Sum of electronic and zero-point Energies -1392.643760 Eh
Sum of electronic and thermal Energies -1392.613274 Eh
Sum of electronic and thermal Enthalpies -1392.612330 Eh
Sum of electronic and thermal Free Energies -1392.711058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 0.9326 1.6642 3.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4531 -162.8228 -182.1371 -6.2570 -0.4216 -7.7211

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