GENERAL INFO

Title: 000297852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O5
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: -1146.42785464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 2.0308 1.1045 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0805 -144.4304 -142.2742 -13.6604 -4.4059 10.6520

JOB |

Energies

Energy Value Units
SCF Done: -1146.42770613 Eh
Zero-point correction 0.391648 Eh
Thermal correction to Energy 0.416910 Eh
Thermal correction to Enthalpy 0.417855 Eh
Thermal correction to Gibbs Free Energy 0.332983 Eh
Sum of electronic and zero-point Energies -1146.036058 Eh
Sum of electronic and thermal Energies -1146.010796 Eh
Sum of electronic and thermal Enthalpies -1146.009852 Eh
Sum of electronic and thermal Free Energies -1146.094723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3136 -1.9330 -0.2838 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6682 -128.8441 -151.8796 -12.5042 -10.2550 0.5853

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