GENERAL INFO

Title: 000203312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -439.355495816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 1.6639 -0.1448 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1754 -59.7437 -64.7417 -3.3605 1.0480 -2.0397

JOB |

Energies

Energy Value Units
SCF Done: -439.355443821 Eh
Zero-point correction 0.217184 Eh
Thermal correction to Energy 0.228701 Eh
Thermal correction to Enthalpy 0.229645 Eh
Thermal correction to Gibbs Free Energy 0.181179 Eh
Sum of electronic and zero-point Energies -439.138260 Eh
Sum of electronic and thermal Energies -439.126743 Eh
Sum of electronic and thermal Enthalpies -439.125799 Eh
Sum of electronic and thermal Free Energies -439.174265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4876 -1.9555 -0.0767 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5411 -60.5385 -64.7653 -3.0892 -1.4084 1.8361

Report data Creative Commons License
This HTML file Creative Commons License