GENERAL INFO

Title: 000167295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 2
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: -1026.62861420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7167 2.9986 -1.3125 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9291 -115.0637 -142.1928 -7.9408 3.5597 7.6518

JOB |

Energies

Energy Value Units
SCF Done: -1026.62864683 Eh
Zero-point correction 0.323359 Eh
Thermal correction to Energy 0.343898 Eh
Thermal correction to Enthalpy 0.344842 Eh
Thermal correction to Gibbs Free Energy 0.273877 Eh
Sum of electronic and zero-point Energies -1026.305288 Eh
Sum of electronic and thermal Energies -1026.284749 Eh
Sum of electronic and thermal Enthalpies -1026.283804 Eh
Sum of electronic and thermal Free Energies -1026.354770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0775 -2.9121 -1.6557 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1742 -112.3953 -143.6987 -2.1424 -4.8139 -3.3835

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