GENERAL INFO

Title: 000237732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O3
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: -958.070757839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 0.6264 -1.0379 4.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1547 -125.8960 -141.9230 1.9771 -11.8960 -1.9011

JOB |

Energies

Energy Value Units
SCF Done: -958.070816561 Eh
Zero-point correction 0.377783 Eh
Thermal correction to Energy 0.400906 Eh
Thermal correction to Enthalpy 0.401850 Eh
Thermal correction to Gibbs Free Energy 0.320013 Eh
Sum of electronic and zero-point Energies -957.693033 Eh
Sum of electronic and thermal Energies -957.669910 Eh
Sum of electronic and thermal Enthalpies -957.668966 Eh
Sum of electronic and thermal Free Energies -957.750804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7062 -1.0655 1.1201 4.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3794 -140.6982 -125.6883 14.2879 -5.8642 0.6137

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