GENERAL INFO

Title: 000072451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -987.787837984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3096 3.3646 -0.1824 5.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
87.4780 -64.2637 -136.1819 8.6409 -6.4498 4.3881

JOB |

Energies

Energy Value Units
SCF Done: -987.787832234 Eh
Zero-point correction 0.377279 Eh
Thermal correction to Energy 0.398959 Eh
Thermal correction to Enthalpy 0.399903 Eh
Thermal correction to Gibbs Free Energy 0.326124 Eh
Sum of electronic and zero-point Energies -987.410553 Eh
Sum of electronic and thermal Energies -987.388874 Eh
Sum of electronic and thermal Enthalpies -987.387929 Eh
Sum of electronic and thermal Free Energies -987.461708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8942 2.5500 0.0307 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
87.3344 -64.4911 -136.6725 7.6989 0.1583 0.0437

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