GENERAL INFO

Title: 000090424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57353
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: -402.491716723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2899 0.3445 -1.0344 1.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2400 -54.4808 -62.6690 1.5198 -2.7409 3.2798

JOB |

Energies

Energy Value Units
SCF Done: -402.491717418 Eh
Zero-point correction 0.234742 Eh
Thermal correction to Energy 0.247225 Eh
Thermal correction to Enthalpy 0.248170 Eh
Thermal correction to Gibbs Free Energy 0.195459 Eh
Sum of electronic and zero-point Energies -402.256976 Eh
Sum of electronic and thermal Energies -402.244492 Eh
Sum of electronic and thermal Enthalpies -402.243548 Eh
Sum of electronic and thermal Free Energies -402.296258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2871 -0.3299 1.0399 1.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2484 -54.4315 -62.7680 -1.4636 2.7778 3.2026

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