GENERAL INFO

Title: 000150777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5
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: -778.316935732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5623 -0.0003 0.0000 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7707 -85.5505 -111.0731 0.0004 -0.0003 -0.3813

JOB |

Energies

Energy Value Units
SCF Done: -778.316936232 Eh
Zero-point correction 0.284588 Eh
Thermal correction to Energy 0.299801 Eh
Thermal correction to Enthalpy 0.300745 Eh
Thermal correction to Gibbs Free Energy 0.241254 Eh
Sum of electronic and zero-point Energies -778.032349 Eh
Sum of electronic and thermal Energies -778.017135 Eh
Sum of electronic and thermal Enthalpies -778.016191 Eh
Sum of electronic and thermal Free Energies -778.075682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5623 0.0000 0.0000 2.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5651 -85.5449 -111.0788 0.0000 0.0003 0.0256

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