GENERAL INFO

Title: 000005942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3965
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: -402.509964285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.5750 1.0150 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6872 -51.0711 -60.3763 -0.0048 -0.0223 0.8439

JOB |

Energies

Energy Value Units
SCF Done: -402.509947479 Eh
Zero-point correction 0.236269 Eh
Thermal correction to Energy 0.248526 Eh
Thermal correction to Enthalpy 0.249471 Eh
Thermal correction to Gibbs Free Energy 0.196784 Eh
Sum of electronic and zero-point Energies -402.273679 Eh
Sum of electronic and thermal Energies -402.261421 Eh
Sum of electronic and thermal Enthalpies -402.260477 Eh
Sum of electronic and thermal Free Energies -402.313164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.5484 1.0296 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6873 -51.0366 -60.4142 0.0021 0.0004 -0.6043

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