GENERAL INFO

Title: 000252202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N9
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: -1033.91535441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2608 -4.6875 -2.7120 8.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9407 -119.6062 -134.8483 10.4806 11.3046 5.9460

JOB |

Energies

Energy Value Units
SCF Done: -1033.91537668 Eh
Zero-point correction 0.291667 Eh
Thermal correction to Energy 0.311463 Eh
Thermal correction to Enthalpy 0.312407 Eh
Thermal correction to Gibbs Free Energy 0.243176 Eh
Sum of electronic and zero-point Energies -1033.623709 Eh
Sum of electronic and thermal Energies -1033.603914 Eh
Sum of electronic and thermal Enthalpies -1033.602970 Eh
Sum of electronic and thermal Free Energies -1033.672201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3325 -5.2649 0.8367 8.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8957 -117.0913 -137.2874 -12.9374 5.3463 1.3945

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