GENERAL INFO

Title: 000274778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169650
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: -1071.16332751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9569 -0.9313 1.0731 5.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9274 -142.3315 -137.5953 -11.5297 -0.2379 2.9526

JOB |

Energies

Energy Value Units
SCF Done: -1071.16328117 Eh
Zero-point correction 0.389256 Eh
Thermal correction to Energy 0.412109 Eh
Thermal correction to Enthalpy 0.413053 Eh
Thermal correction to Gibbs Free Energy 0.333634 Eh
Sum of electronic and zero-point Energies -1070.774025 Eh
Sum of electronic and thermal Energies -1070.751173 Eh
Sum of electronic and thermal Enthalpies -1070.750228 Eh
Sum of electronic and thermal Free Energies -1070.829647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9532 0.6722 -1.2691 5.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9455 -141.0848 -138.1418 10.7554 -1.6414 3.5508

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