GENERAL INFO

Title: 000241653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3
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: -632.035984955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7083 0.8435 -2.9513 3.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2748 -84.0843 -94.2175 -1.4555 -5.8397 8.1834

JOB |

Energies

Energy Value Units
SCF Done: -632.036030299 Eh
Zero-point correction 0.291840 Eh
Thermal correction to Energy 0.307280 Eh
Thermal correction to Enthalpy 0.308224 Eh
Thermal correction to Gibbs Free Energy 0.250913 Eh
Sum of electronic and zero-point Energies -631.744190 Eh
Sum of electronic and thermal Energies -631.728751 Eh
Sum of electronic and thermal Enthalpies -631.727806 Eh
Sum of electronic and thermal Free Energies -631.785117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 1.2630 -2.7567 3.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0202 -86.7544 -91.9345 -1.2336 -5.1213 9.3852

Report data Creative Commons License
This HTML file Creative Commons License