GENERAL INFO

Title: 000147247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -479.789329313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7088 0.3740 -0.1374 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1287 -72.1658 -69.6959 0.9591 3.0513 0.0589

JOB |

Energies

Energy Value Units
SCF Done: -479.789325563 Eh
Zero-point correction 0.267009 Eh
Thermal correction to Energy 0.281460 Eh
Thermal correction to Enthalpy 0.282404 Eh
Thermal correction to Gibbs Free Energy 0.222952 Eh
Sum of electronic and zero-point Energies -479.522316 Eh
Sum of electronic and thermal Energies -479.507865 Eh
Sum of electronic and thermal Enthalpies -479.506921 Eh
Sum of electronic and thermal Free Energies -479.566373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7098 0.3904 -0.0504 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0493 -72.0528 -69.8312 0.2985 3.0164 -0.3454

Report data Creative Commons License
This HTML file Creative Commons License