GENERAL INFO

Title: 000035161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -515.519613481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3759 0.0105 0.0336 0.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2816 -71.4847 -72.7258 0.0451 0.0018 0.0746

JOB |

Energies

Energy Value Units
SCF Done: -515.519615874 Eh
Zero-point correction 0.227459 Eh
Thermal correction to Energy 0.241161 Eh
Thermal correction to Enthalpy 0.242105 Eh
Thermal correction to Gibbs Free Energy 0.184981 Eh
Sum of electronic and zero-point Energies -515.292157 Eh
Sum of electronic and thermal Energies -515.278455 Eh
Sum of electronic and thermal Enthalpies -515.277511 Eh
Sum of electronic and thermal Free Energies -515.334634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 -0.0044 -0.0338 0.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3224 -71.4847 -72.7305 -0.0434 0.0162 0.0611

Report data Creative Commons License
This HTML file Creative Commons License