GENERAL INFO

Title: 000026506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -612.420210735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0726 -0.7455 1.2052 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0249 -85.9375 -86.6165 -0.5135 -7.3363 -2.4332

JOB |

Energies

Energy Value Units
SCF Done: -612.420227652 Eh
Zero-point correction 0.321422 Eh
Thermal correction to Energy 0.337349 Eh
Thermal correction to Enthalpy 0.338293 Eh
Thermal correction to Gibbs Free Energy 0.277452 Eh
Sum of electronic and zero-point Energies -612.098806 Eh
Sum of electronic and thermal Energies -612.082879 Eh
Sum of electronic and thermal Enthalpies -612.081934 Eh
Sum of electronic and thermal Free Energies -612.142776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0671 0.5639 1.3096 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0734 -86.8095 -85.7928 -1.5362 7.1173 2.4556

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