GENERAL INFO

Title: 000298399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O5
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: -1147.61084357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6589 3.3954 -3.5700 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6392 -136.4528 -133.2650 15.7398 -1.1179 -2.1199

JOB |

Energies

Energy Value Units
SCF Done: -1147.61080353 Eh
Zero-point correction 0.412910 Eh
Thermal correction to Energy 0.440434 Eh
Thermal correction to Enthalpy 0.441378 Eh
Thermal correction to Gibbs Free Energy 0.350613 Eh
Sum of electronic and zero-point Energies -1147.197894 Eh
Sum of electronic and thermal Energies -1147.170370 Eh
Sum of electronic and thermal Enthalpies -1147.169426 Eh
Sum of electronic and thermal Free Energies -1147.260191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 0.6040 4.6956 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6203 -140.6226 -138.3639 -8.3335 10.7483 4.6934

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