GENERAL INFO

Title: 000271087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3
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: -667.727553588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -3.9384 -0.1173 4.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4436 -80.9216 -99.6988 -4.1946 0.2011 0.2464

JOB |

Energies

Energy Value Units
SCF Done: -667.727527265 Eh
Zero-point correction 0.253505 Eh
Thermal correction to Energy 0.268370 Eh
Thermal correction to Enthalpy 0.269314 Eh
Thermal correction to Gibbs Free Energy 0.211857 Eh
Sum of electronic and zero-point Energies -667.474022 Eh
Sum of electronic and thermal Energies -667.459157 Eh
Sum of electronic and thermal Enthalpies -667.458213 Eh
Sum of electronic and thermal Free Energies -667.515670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2748 -3.8508 0.6256 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6202 -81.7398 -99.2942 3.4987 -0.6012 -2.7038

Report data Creative Commons License
This HTML file Creative Commons License