GENERAL INFO

Title: 000176699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -971.875366312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7789 -2.5812 4.3872 5.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3779 -135.5174 -103.4511 8.9925 -0.6492 -0.2683

JOB |

Energies

Energy Value Units
SCF Done: -971.875474386 Eh
Zero-point correction 0.331598 Eh
Thermal correction to Energy 0.355532 Eh
Thermal correction to Enthalpy 0.356477 Eh
Thermal correction to Gibbs Free Energy 0.275982 Eh
Sum of electronic and zero-point Energies -971.543876 Eh
Sum of electronic and thermal Energies -971.519942 Eh
Sum of electronic and thermal Enthalpies -971.518998 Eh
Sum of electronic and thermal Free Energies -971.599493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 3.8136 -3.7634 5.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6884 -133.9122 -105.0885 9.2513 3.0787 -5.7557

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