GENERAL INFO

Title: 000222118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O4
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: -1071.21382749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9880 2.9930 -0.0152 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6023 -169.7232 -137.0405 -0.2883 -2.5652 0.9775

JOB |

Energies

Energy Value Units
SCF Done: -1071.21383047 Eh
Zero-point correction 0.390049 Eh
Thermal correction to Energy 0.412687 Eh
Thermal correction to Enthalpy 0.413631 Eh
Thermal correction to Gibbs Free Energy 0.335653 Eh
Sum of electronic and zero-point Energies -1070.823782 Eh
Sum of electronic and thermal Energies -1070.801143 Eh
Sum of electronic and thermal Enthalpies -1070.800199 Eh
Sum of electronic and thermal Free Energies -1070.878177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9989 -2.9819 -0.0301 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7077 -169.6192 -137.0007 0.0512 2.5062 0.4296

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