GENERAL INFO

Title: 000126971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 10
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: -1205.72142441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 -6.3370 -2.4380 7.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7277 -145.4702 -154.4600 12.8079 3.2232 -8.5297

JOB |

Energies

Energy Value Units
SCF Done: -1205.72139512 Eh
Zero-point correction 0.372550 Eh
Thermal correction to Energy 0.394609 Eh
Thermal correction to Enthalpy 0.395553 Eh
Thermal correction to Gibbs Free Energy 0.321929 Eh
Sum of electronic and zero-point Energies -1205.348845 Eh
Sum of electronic and thermal Energies -1205.326786 Eh
Sum of electronic and thermal Enthalpies -1205.325842 Eh
Sum of electronic and thermal Free Energies -1205.399466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 -5.9038 2.7437 7.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4715 -142.2890 -155.4752 -11.0365 4.6694 7.3232

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