GENERAL INFO

Title: 000027777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 6
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: -759.881367237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2369 -0.0039 -0.0015 0.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7332 -89.1411 -106.0396 0.0050 -0.0125 -1.8118

JOB |

Energies

Energy Value Units
SCF Done: -759.881367508 Eh
Zero-point correction 0.332620 Eh
Thermal correction to Energy 0.350252 Eh
Thermal correction to Enthalpy 0.351196 Eh
Thermal correction to Gibbs Free Energy 0.286469 Eh
Sum of electronic and zero-point Energies -759.548747 Eh
Sum of electronic and thermal Energies -759.531115 Eh
Sum of electronic and thermal Enthalpies -759.530171 Eh
Sum of electronic and thermal Free Energies -759.594899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2369 -0.0024 0.0015 0.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7326 -89.1498 -106.0309 0.0067 -0.0018 1.8520

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