GENERAL INFO

Title: 000219760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128641
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: -854.415128088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9217 -1.5950 -0.3817 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1516 -116.5814 -122.3847 5.3833 2.6209 1.5144

JOB |

Energies

Energy Value Units
SCF Done: -854.415130543 Eh
Zero-point correction 0.299617 Eh
Thermal correction to Energy 0.317316 Eh
Thermal correction to Enthalpy 0.318260 Eh
Thermal correction to Gibbs Free Energy 0.251801 Eh
Sum of electronic and zero-point Energies -854.115513 Eh
Sum of electronic and thermal Energies -854.097815 Eh
Sum of electronic and thermal Enthalpies -854.096870 Eh
Sum of electronic and thermal Free Energies -854.163329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9421 -1.5279 -0.4419 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7344 -116.8782 -122.2675 4.5390 2.8997 1.6408

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