GENERAL INFO

Title: 000019508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -744.997699106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5378 0.5889 -0.0965 5.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4635 -95.8185 -113.2034 -0.5426 -1.0767 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -744.997666255 Eh
Zero-point correction 0.285406 Eh
Thermal correction to Energy 0.302761 Eh
Thermal correction to Enthalpy 0.303705 Eh
Thermal correction to Gibbs Free Energy 0.238591 Eh
Sum of electronic and zero-point Energies -744.712260 Eh
Sum of electronic and thermal Energies -744.694906 Eh
Sum of electronic and thermal Enthalpies -744.693962 Eh
Sum of electronic and thermal Free Energies -744.759075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5083 0.8261 -0.0081 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0821 -95.8410 -113.2270 0.5726 -0.0315 -0.0070

Report data Creative Commons License
This HTML file Creative Commons License