GENERAL INFO

Title: 000228297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5
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: -780.693227145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7498 -1.5682 0.0159 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3028 -114.8065 -110.6816 -0.9707 -0.0005 0.0143

JOB |

Energies

Energy Value Units
SCF Done: -780.693227041 Eh
Zero-point correction 0.332316 Eh
Thermal correction to Energy 0.350941 Eh
Thermal correction to Enthalpy 0.351885 Eh
Thermal correction to Gibbs Free Energy 0.282668 Eh
Sum of electronic and zero-point Energies -780.360911 Eh
Sum of electronic and thermal Energies -780.342286 Eh
Sum of electronic and thermal Enthalpies -780.341342 Eh
Sum of electronic and thermal Free Energies -780.410559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7491 -1.5698 0.0058 4.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0458 -114.8471 -110.6816 -1.5937 -0.0012 -0.0149

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