GENERAL INFO

Title: 000035111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 5 O 1
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: -858.249555454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 2.7338 0.2457 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0078 -112.6059 -117.2905 0.3469 0.9406 0.7797

JOB |

Energies

Energy Value Units
SCF Done: -858.249533092 Eh
Zero-point correction 0.377627 Eh
Thermal correction to Energy 0.400105 Eh
Thermal correction to Enthalpy 0.401049 Eh
Thermal correction to Gibbs Free Energy 0.324481 Eh
Sum of electronic and zero-point Energies -857.871906 Eh
Sum of electronic and thermal Energies -857.849428 Eh
Sum of electronic and thermal Enthalpies -857.848484 Eh
Sum of electronic and thermal Free Energies -857.925052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3950 2.7447 0.2587 2.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0378 -112.7923 -117.2661 -0.0302 1.1323 0.7646

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