GENERAL INFO

Title: 000254469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3O4
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: -973.152882236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6072 0.2572 1.3560 3.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9167 -116.6933 -128.8602 -4.6709 -16.2736 -7.4096

JOB |

Energies

Energy Value Units
SCF Done: -973.152781906 Eh
Zero-point correction 0.359899 Eh
Thermal correction to Energy 0.382384 Eh
Thermal correction to Enthalpy 0.383328 Eh
Thermal correction to Gibbs Free Energy 0.305586 Eh
Sum of electronic and zero-point Energies -972.792883 Eh
Sum of electronic and thermal Energies -972.770398 Eh
Sum of electronic and thermal Enthalpies -972.769454 Eh
Sum of electronic and thermal Free Energies -972.847196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 2.0074 0.6188 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6510 -134.6374 -115.9135 -10.1498 -7.5708 -9.4366

Report data Creative Commons License
This HTML file Creative Commons License