GENERAL INFO

Title: 000133574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -742.621351272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 -1.9182 0.1344 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8478 -119.3153 -101.4730 11.0381 -1.1355 1.1845

JOB |

Energies

Energy Value Units
SCF Done: -742.621363417 Eh
Zero-point correction 0.240933 Eh
Thermal correction to Energy 0.256189 Eh
Thermal correction to Enthalpy 0.257133 Eh
Thermal correction to Gibbs Free Energy 0.196844 Eh
Sum of electronic and zero-point Energies -742.380431 Eh
Sum of electronic and thermal Energies -742.365174 Eh
Sum of electronic and thermal Enthalpies -742.364230 Eh
Sum of electronic and thermal Free Energies -742.424520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 -1.9438 -0.0857 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8508 -119.5252 -101.4036 10.7268 -0.3919 -0.7326

Report data Creative Commons License
This HTML file Creative Commons License