GENERAL INFO

Title: 000009460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -705.786256272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2939 -0.2697 1.1692 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5880 -92.3242 -92.1833 5.2256 -0.2547 7.7570

JOB |

Energies

Energy Value Units
SCF Done: -705.786264730 Eh
Zero-point correction 0.260440 Eh
Thermal correction to Energy 0.275533 Eh
Thermal correction to Enthalpy 0.276477 Eh
Thermal correction to Gibbs Free Energy 0.216523 Eh
Sum of electronic and zero-point Energies -705.525824 Eh
Sum of electronic and thermal Energies -705.510732 Eh
Sum of electronic and thermal Enthalpies -705.509788 Eh
Sum of electronic and thermal Free Energies -705.569742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 -0.3356 0.9079 3.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2623 -91.1681 -93.9309 5.9191 -0.3845 7.0750

Report data Creative Commons License
This HTML file Creative Commons License