GENERAL INFO

Title: 000267191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165352
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: -854.308706461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1266 -0.0945 -0.0046 0.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7059 -100.3253 -122.8610 2.3810 1.8847 0.9003

JOB |

Energies

Energy Value Units
SCF Done: -854.308698268 Eh
Zero-point correction 0.292631 Eh
Thermal correction to Energy 0.312301 Eh
Thermal correction to Enthalpy 0.313246 Eh
Thermal correction to Gibbs Free Energy 0.240344 Eh
Sum of electronic and zero-point Energies -854.016067 Eh
Sum of electronic and thermal Energies -853.996397 Eh
Sum of electronic and thermal Enthalpies -853.995453 Eh
Sum of electronic and thermal Free Energies -854.068355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 0.0927 0.0044 0.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5556 -100.3612 -122.9805 2.2023 -0.1110 0.0249

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