GENERAL INFO

Title: 000231902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O3
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: -997.243734793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5074 -2.2037 0.1850 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0228 -137.5050 -128.2884 -0.7580 -0.2230 4.1117

JOB |

Energies

Energy Value Units
SCF Done: -997.243438534 Eh
Zero-point correction 0.409241 Eh
Thermal correction to Energy 0.428642 Eh
Thermal correction to Enthalpy 0.429586 Eh
Thermal correction to Gibbs Free Energy 0.361281 Eh
Sum of electronic and zero-point Energies -996.834198 Eh
Sum of electronic and thermal Energies -996.814797 Eh
Sum of electronic and thermal Enthalpies -996.813853 Eh
Sum of electronic and thermal Free Energies -996.882158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4728 2.2172 -0.4658 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1284 -135.7475 -129.7154 0.8914 -0.2189 5.2148

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