GENERAL INFO

Title: 000193063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5
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: -934.095137497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8127 -1.2180 1.0485 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3039 -129.5662 -128.4617 2.7017 -5.3408 -1.1797

JOB |

Energies

Energy Value Units
SCF Done: -934.095140276 Eh
Zero-point correction 0.376477 Eh
Thermal correction to Energy 0.398199 Eh
Thermal correction to Enthalpy 0.399144 Eh
Thermal correction to Gibbs Free Energy 0.323749 Eh
Sum of electronic and zero-point Energies -933.718663 Eh
Sum of electronic and thermal Energies -933.696941 Eh
Sum of electronic and thermal Enthalpies -933.695997 Eh
Sum of electronic and thermal Free Energies -933.771391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9201 -0.7499 -0.9858 5.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5785 -129.9916 -128.5487 -1.7076 -5.2125 0.6672

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