GENERAL INFO

Title: 000153061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98418
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: -1026.65145914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3977 0.7642 0.3449 3.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6699 -148.2353 -137.4238 9.9176 5.0149 -5.1047

JOB |

Energies

Energy Value Units
SCF Done: -1026.65143751 Eh
Zero-point correction 0.324205 Eh
Thermal correction to Energy 0.344955 Eh
Thermal correction to Enthalpy 0.345899 Eh
Thermal correction to Gibbs Free Energy 0.271343 Eh
Sum of electronic and zero-point Energies -1026.327232 Eh
Sum of electronic and thermal Energies -1026.306483 Eh
Sum of electronic and thermal Enthalpies -1026.305539 Eh
Sum of electronic and thermal Free Energies -1026.380095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3791 0.9089 -0.0426 3.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5662 -149.7082 -135.4359 8.7931 6.5503 -2.8998

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