GENERAL INFO

Title: 000065523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 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: -481.010922348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3668 0.0572 1.9173 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8187 -71.0098 -68.8902 12.4969 7.9035 -3.9178

JOB |

Energies

Energy Value Units
SCF Done: -481.010874441 Eh
Zero-point correction 0.291565 Eh
Thermal correction to Energy 0.307032 Eh
Thermal correction to Enthalpy 0.307976 Eh
Thermal correction to Gibbs Free Energy 0.247127 Eh
Sum of electronic and zero-point Energies -480.719310 Eh
Sum of electronic and thermal Energies -480.703842 Eh
Sum of electronic and thermal Enthalpies -480.702898 Eh
Sum of electronic and thermal Free Energies -480.763748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3801 -0.0890 1.9064 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5308 -70.6515 -69.6865 11.9443 8.7192 -4.1831

Report data Creative Commons License
This HTML file Creative Commons License