GENERAL INFO

Title: 000112322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -478.592586237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0454 1.6469 1.4507 5.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4201 -71.9183 -65.1266 -9.6354 -4.4721 -0.1174

JOB |

Energies

Energy Value Units
SCF Done: -478.592588890 Eh
Zero-point correction 0.244915 Eh
Thermal correction to Energy 0.258800 Eh
Thermal correction to Enthalpy 0.259744 Eh
Thermal correction to Gibbs Free Energy 0.202616 Eh
Sum of electronic and zero-point Energies -478.347674 Eh
Sum of electronic and thermal Energies -478.333789 Eh
Sum of electronic and thermal Enthalpies -478.332845 Eh
Sum of electronic and thermal Free Energies -478.389973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0249 1.9453 1.1123 5.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2846 -72.3430 -65.1804 -11.1928 -2.8797 0.9227

Report data Creative Commons License
This HTML file Creative Commons License