GENERAL INFO

Title: 000124289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1150.40320381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -1.5522 -0.0360 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6406 -112.7435 -164.2404 -14.9932 -0.0179 -0.0416

JOB |

Energies

Energy Value Units
SCF Done: -1150.40320345 Eh
Zero-point correction 0.348802 Eh
Thermal correction to Energy 0.371636 Eh
Thermal correction to Enthalpy 0.372580 Eh
Thermal correction to Gibbs Free Energy 0.294424 Eh
Sum of electronic and zero-point Energies -1150.054402 Eh
Sum of electronic and thermal Energies -1150.031567 Eh
Sum of electronic and thermal Enthalpies -1150.030623 Eh
Sum of electronic and thermal Free Energies -1150.108779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 1.5517 0.0355 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7105 -112.7318 -164.2403 15.1392 0.0088 -0.0593

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