GENERAL INFO

Title: 000296418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O5
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: -1223.73594100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8248 2.6314 1.0625 2.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7599 -135.1000 -145.9248 14.7968 -6.7902 -1.7423

JOB |

Energies

Energy Value Units
SCF Done: -1223.73593264 Eh
Zero-point correction 0.426904 Eh
Thermal correction to Energy 0.453935 Eh
Thermal correction to Enthalpy 0.454879 Eh
Thermal correction to Gibbs Free Energy 0.365744 Eh
Sum of electronic and zero-point Energies -1223.309029 Eh
Sum of electronic and thermal Energies -1223.281997 Eh
Sum of electronic and thermal Enthalpies -1223.281053 Eh
Sum of electronic and thermal Free Energies -1223.370189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1575 -2.8703 -0.6816 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6931 -133.0903 -158.9958 -9.0868 12.3273 -1.0064

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