GENERAL INFO

Title: 000089160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 4
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: -727.745931951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9923 0.1610 -0.2118 1.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4896 -102.6470 -103.6209 15.5902 -4.7062 -4.9489

JOB |

Energies

Energy Value Units
SCF Done: -727.745928487 Eh
Zero-point correction 0.359883 Eh
Thermal correction to Energy 0.379576 Eh
Thermal correction to Enthalpy 0.380520 Eh
Thermal correction to Gibbs Free Energy 0.307529 Eh
Sum of electronic and zero-point Energies -727.386046 Eh
Sum of electronic and thermal Energies -727.366353 Eh
Sum of electronic and thermal Enthalpies -727.365409 Eh
Sum of electronic and thermal Free Energies -727.438400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 0.2439 0.0347 1.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5080 -99.7949 -107.1475 11.1338 11.5870 2.9390

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