GENERAL INFO

Title: 000219757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128644
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: -854.408681284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0314 1.5392 0.8595 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2717 -117.3106 -119.7043 6.7605 3.2975 3.9159

JOB |

Energies

Energy Value Units
SCF Done: -854.408684081 Eh
Zero-point correction 0.299689 Eh
Thermal correction to Energy 0.317161 Eh
Thermal correction to Enthalpy 0.318105 Eh
Thermal correction to Gibbs Free Energy 0.253669 Eh
Sum of electronic and zero-point Energies -854.108995 Eh
Sum of electronic and thermal Energies -854.091523 Eh
Sum of electronic and thermal Enthalpies -854.090579 Eh
Sum of electronic and thermal Free Energies -854.155015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9975 1.8191 0.2686 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8557 -114.2475 -122.5637 -7.4583 -0.6091 1.0026

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