GENERAL INFO

Title: 000227534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N6
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: -988.229288119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0317 1.3675 0.0671 4.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4241 -120.6329 -142.9201 9.0482 -0.0726 1.1772

JOB |

Energies

Energy Value Units
SCF Done: -988.229302759 Eh
Zero-point correction 0.370468 Eh
Thermal correction to Energy 0.392679 Eh
Thermal correction to Enthalpy 0.393623 Eh
Thermal correction to Gibbs Free Energy 0.318074 Eh
Sum of electronic and zero-point Energies -987.858834 Eh
Sum of electronic and thermal Energies -987.836624 Eh
Sum of electronic and thermal Enthalpies -987.835680 Eh
Sum of electronic and thermal Free Energies -987.911229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0566 1.2919 -0.0658 4.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8166 -120.4965 -142.9334 -9.6420 -0.3582 -1.0006

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