GENERAL INFO

Title: 000252127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3
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: -666.563206891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 -0.7764 0.5110 1.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6487 -81.4890 -99.3982 4.4043 0.1610 -3.5092

JOB |

Energies

Energy Value Units
SCF Done: -666.563203183 Eh
Zero-point correction 0.231683 Eh
Thermal correction to Energy 0.245492 Eh
Thermal correction to Enthalpy 0.246436 Eh
Thermal correction to Gibbs Free Energy 0.189732 Eh
Sum of electronic and zero-point Energies -666.331520 Eh
Sum of electronic and thermal Energies -666.317711 Eh
Sum of electronic and thermal Enthalpies -666.316767 Eh
Sum of electronic and thermal Free Energies -666.373472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3808 -0.8773 -0.3338 1.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3642 -81.1730 -100.2377 -3.9367 0.1535 -0.3872

Report data Creative Commons License
This HTML file Creative Commons License