GENERAL INFO

Title: 000208780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 O 1
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: -1063.34179876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8716 4.2255 -0.0579 8.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1631 -138.3473 -144.5754 3.6737 -9.0373 -1.0458

JOB |

Energies

Energy Value Units
SCF Done: -1063.34180952 Eh
Zero-point correction 0.377594 Eh
Thermal correction to Energy 0.399888 Eh
Thermal correction to Enthalpy 0.400832 Eh
Thermal correction to Gibbs Free Energy 0.321470 Eh
Sum of electronic and zero-point Energies -1062.964215 Eh
Sum of electronic and thermal Energies -1062.941922 Eh
Sum of electronic and thermal Enthalpies -1062.940978 Eh
Sum of electronic and thermal Free Energies -1063.020339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9046 -4.0578 -0.9374 8.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8151 -138.2271 -144.5878 -6.1837 8.3729 0.3788

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