GENERAL INFO

Title: 000187550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 4
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: -1050.43734299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2057 4.5261 -5.0598 6.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7618 -146.5013 -155.1130 1.3304 -2.7987 23.2585

JOB |

Energies

Energy Value Units
SCF Done: -1050.43722670 Eh
Zero-point correction 0.389423 Eh
Thermal correction to Energy 0.414466 Eh
Thermal correction to Enthalpy 0.415410 Eh
Thermal correction to Gibbs Free Energy 0.333229 Eh
Sum of electronic and zero-point Energies -1050.047803 Eh
Sum of electronic and thermal Energies -1050.022761 Eh
Sum of electronic and thermal Enthalpies -1050.021816 Eh
Sum of electronic and thermal Free Energies -1050.103997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9940 -6.4811 1.2461 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0868 -168.8308 -129.4036 10.3595 -4.4736 9.9437

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