GENERAL INFO

Title: 000294275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32N2O3
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: -1000.87819811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2106 -1.8366 5.3032 5.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0615 -128.2237 -150.1124 0.6118 -6.5213 -7.7819

JOB |

Energies

Energy Value Units
SCF Done: -1000.87812242 Eh
Zero-point correction 0.474810 Eh
Thermal correction to Energy 0.500073 Eh
Thermal correction to Enthalpy 0.501017 Eh
Thermal correction to Gibbs Free Energy 0.416111 Eh
Sum of electronic and zero-point Energies -1000.403313 Eh
Sum of electronic and thermal Energies -1000.378049 Eh
Sum of electronic and thermal Enthalpies -1000.377105 Eh
Sum of electronic and thermal Free Energies -1000.462012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3495 -1.5205 -5.3951 5.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7004 -128.9247 -149.4668 -0.4816 -6.1925 9.5876

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