GENERAL INFO

Title: 000124313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 3
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: -402.516753437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1174 1.3273 2.7520 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6823 -54.2388 -59.9470 -6.0239 4.2203 -0.3831

JOB |

Energies

Energy Value Units
SCF Done: -402.516760550 Eh
Zero-point correction 0.235734 Eh
Thermal correction to Energy 0.248423 Eh
Thermal correction to Enthalpy 0.249367 Eh
Thermal correction to Gibbs Free Energy 0.196826 Eh
Sum of electronic and zero-point Energies -402.281026 Eh
Sum of electronic and thermal Energies -402.268338 Eh
Sum of electronic and thermal Enthalpies -402.267393 Eh
Sum of electronic and thermal Free Energies -402.319935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 1.2566 2.7840 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5484 -54.3928 -60.2593 -6.2594 3.9604 -0.2520

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