GENERAL INFO

Title: 000219867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N5
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: -1124.40392736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6749 -0.5883 1.0286 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9742 -158.6553 -150.3725 2.4154 -5.1908 -3.3909

JOB |

Energies

Energy Value Units
SCF Done: -1124.40393989 Eh
Zero-point correction 0.404822 Eh
Thermal correction to Energy 0.429548 Eh
Thermal correction to Enthalpy 0.430492 Eh
Thermal correction to Gibbs Free Energy 0.346975 Eh
Sum of electronic and zero-point Energies -1123.999118 Eh
Sum of electronic and thermal Energies -1123.974392 Eh
Sum of electronic and thermal Enthalpies -1123.973448 Eh
Sum of electronic and thermal Free Energies -1124.056965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6903 1.1285 0.2249 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2910 -149.3946 -159.8287 -5.5288 -0.6284 -0.2514

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