GENERAL INFO

Title: 000280642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N5
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: -1007.81806229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6504 0.1229 -0.4763 0.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4805 -136.4029 -132.1407 -9.2092 -6.3572 -3.0261

JOB |

Energies

Energy Value Units
SCF Done: -1007.81807913 Eh
Zero-point correction 0.339649 Eh
Thermal correction to Energy 0.361381 Eh
Thermal correction to Enthalpy 0.362325 Eh
Thermal correction to Gibbs Free Energy 0.287411 Eh
Sum of electronic and zero-point Energies -1007.478431 Eh
Sum of electronic and thermal Energies -1007.456698 Eh
Sum of electronic and thermal Enthalpies -1007.455754 Eh
Sum of electronic and thermal Free Energies -1007.530668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6319 0.3681 -0.3617 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2836 -131.8303 -138.8850 -1.8281 -7.5142 -3.4070

Report data Creative Commons License
This HTML file Creative Commons License