GENERAL INFO

Title: 000130634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75573
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: -612.316053706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 0.7605 2.0377 2.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4357 -88.0425 -89.4852 -1.1554 6.2381 -7.6589

JOB |

Energies

Energy Value Units
SCF Done: -612.316046931 Eh
Zero-point correction 0.317284 Eh
Thermal correction to Energy 0.336265 Eh
Thermal correction to Enthalpy 0.337209 Eh
Thermal correction to Gibbs Free Energy 0.265941 Eh
Sum of electronic and zero-point Energies -611.998763 Eh
Sum of electronic and thermal Energies -611.979782 Eh
Sum of electronic and thermal Enthalpies -611.978838 Eh
Sum of electronic and thermal Free Energies -612.050106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2677 -0.7007 2.0592 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4249 -87.4944 -90.0300 -1.3378 -6.1878 7.4581

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