GENERAL INFO

Title: 000146260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78804
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: -1026.64031218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7887 -1.6486 0.7506 9.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5049 -123.3427 -136.6423 11.1126 5.9029 -1.3814

JOB |

Energies

Energy Value Units
SCF Done: -1026.64025325 Eh
Zero-point correction 0.323693 Eh
Thermal correction to Energy 0.344406 Eh
Thermal correction to Enthalpy 0.345350 Eh
Thermal correction to Gibbs Free Energy 0.272215 Eh
Sum of electronic and zero-point Energies -1026.316561 Eh
Sum of electronic and thermal Energies -1026.295848 Eh
Sum of electronic and thermal Enthalpies -1026.294903 Eh
Sum of electronic and thermal Free Energies -1026.368038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8819 -0.8909 -0.8065 9.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9930 -125.5334 -136.4332 -13.0732 5.1393 2.3010

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