GENERAL INFO

Title: 000219839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5
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: -854.431162890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0865 1.1855 -0.0244 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8965 -111.3006 -122.2603 9.6607 -0.2929 -0.3918

JOB |

Energies

Energy Value Units
SCF Done: -854.431161627 Eh
Zero-point correction 0.297227 Eh
Thermal correction to Energy 0.315264 Eh
Thermal correction to Enthalpy 0.316208 Eh
Thermal correction to Gibbs Free Energy 0.248896 Eh
Sum of electronic and zero-point Energies -854.133934 Eh
Sum of electronic and thermal Energies -854.115898 Eh
Sum of electronic and thermal Enthalpies -854.114953 Eh
Sum of electronic and thermal Free Energies -854.182266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0889 -1.1795 0.0099 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4481 -111.2461 -122.2737 9.6053 -0.0264 0.0459

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