GENERAL INFO

Title: 000230342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O2
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: -923.326603052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6203 4.9405 0.1416 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6629 -126.7810 -130.9493 0.8220 3.0015 2.0123

JOB |

Energies

Energy Value Units
SCF Done: -923.326542264 Eh
Zero-point correction 0.423222 Eh
Thermal correction to Energy 0.446671 Eh
Thermal correction to Enthalpy 0.447615 Eh
Thermal correction to Gibbs Free Energy 0.366050 Eh
Sum of electronic and zero-point Energies -922.903320 Eh
Sum of electronic and thermal Energies -922.879872 Eh
Sum of electronic and thermal Enthalpies -922.878927 Eh
Sum of electronic and thermal Free Energies -922.960492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6600 4.6348 1.6552 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1031 -128.6101 -129.9675 0.2141 2.3002 2.1009

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