GENERAL INFO

Title: 000174776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1085.49758324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2266 -1.0855 0.9854 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1689 -97.1730 -144.9705 19.9360 3.6626 -5.2368

JOB |

Energies

Energy Value Units
SCF Done: -1085.49756966 Eh
Zero-point correction 0.387667 Eh
Thermal correction to Energy 0.411169 Eh
Thermal correction to Enthalpy 0.412113 Eh
Thermal correction to Gibbs Free Energy 0.333032 Eh
Sum of electronic and zero-point Energies -1085.109903 Eh
Sum of electronic and thermal Energies -1085.086401 Eh
Sum of electronic and thermal Enthalpies -1085.085457 Eh
Sum of electronic and thermal Free Energies -1085.164538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1246 -1.0294 -0.0002 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2496 -94.5527 -145.9574 21.6937 -0.5248 -0.0894

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