GENERAL INFO

Title: 000149793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -895.106942673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0896 -3.4877 -2.3503 4.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2263 -101.0198 -124.5485 3.1596 -6.5612 -1.3842

JOB |

Energies

Energy Value Units
SCF Done: -895.106962751 Eh
Zero-point correction 0.362914 Eh
Thermal correction to Energy 0.384392 Eh
Thermal correction to Enthalpy 0.385336 Eh
Thermal correction to Gibbs Free Energy 0.309259 Eh
Sum of electronic and zero-point Energies -894.744049 Eh
Sum of electronic and thermal Energies -894.722571 Eh
Sum of electronic and thermal Enthalpies -894.721626 Eh
Sum of electronic and thermal Free Energies -894.797704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8492 3.6107 -2.3656 4.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0639 -101.2256 -124.7235 1.2080 6.8625 1.9920

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