GENERAL INFO

Title: 000193559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115934
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: -971.952072783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 -0.9321 0.6365 3.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9423 -110.9205 -120.7185 0.1514 15.6101 -1.0746

JOB |

Energies

Energy Value Units
SCF Done: -971.952054803 Eh
Zero-point correction 0.340425 Eh
Thermal correction to Energy 0.360579 Eh
Thermal correction to Enthalpy 0.361524 Eh
Thermal correction to Gibbs Free Energy 0.288850 Eh
Sum of electronic and zero-point Energies -971.611630 Eh
Sum of electronic and thermal Energies -971.591475 Eh
Sum of electronic and thermal Enthalpies -971.590531 Eh
Sum of electronic and thermal Free Energies -971.663205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2372 0.5473 0.6007 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2365 -112.5851 -118.7142 -7.1899 -14.3643 -3.1729

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