GENERAL INFO

Title: 000033406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -783.124674421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 2.4604 0.2779 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8880 -110.6094 -110.4970 -0.1177 5.6961 -0.5763

JOB |

Energies

Energy Value Units
SCF Done: -783.124698524 Eh
Zero-point correction 0.374156 Eh
Thermal correction to Energy 0.395394 Eh
Thermal correction to Enthalpy 0.396338 Eh
Thermal correction to Gibbs Free Energy 0.320842 Eh
Sum of electronic and zero-point Energies -782.750543 Eh
Sum of electronic and thermal Energies -782.729305 Eh
Sum of electronic and thermal Enthalpies -782.728361 Eh
Sum of electronic and thermal Free Energies -782.803856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 1.5803 0.3271 2.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2762 -103.3868 -111.7391 -5.9888 2.2421 -3.6667

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