GENERAL INFO

Title: 000034934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 9
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: -1112.33637863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1434 2.7517 1.0323 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0107 -208.3086 -138.4177 0.2383 0.4080 -5.9432

JOB |

Energies

Energy Value Units
SCF Done: -1112.33637848 Eh
Zero-point correction 0.340453 Eh
Thermal correction to Energy 0.366264 Eh
Thermal correction to Enthalpy 0.367209 Eh
Thermal correction to Gibbs Free Energy 0.279605 Eh
Sum of electronic and zero-point Energies -1111.995926 Eh
Sum of electronic and thermal Energies -1111.970114 Eh
Sum of electronic and thermal Enthalpies -1111.969170 Eh
Sum of electronic and thermal Free Energies -1112.056774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -2.7603 1.0183 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9886 -208.4702 -138.3738 0.3129 -0.1964 5.6335

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