GENERAL INFO

Title: 000146787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78454
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: -1026.62857112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7837 -3.3950 0.8981 10.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3849 -112.9935 -139.5619 -1.8931 7.3927 -3.6970

JOB |

Energies

Energy Value Units
SCF Done: -1026.62857137 Eh
Zero-point correction 0.323220 Eh
Thermal correction to Energy 0.344131 Eh
Thermal correction to Enthalpy 0.345075 Eh
Thermal correction to Gibbs Free Energy 0.270205 Eh
Sum of electronic and zero-point Energies -1026.305351 Eh
Sum of electronic and thermal Energies -1026.284440 Eh
Sum of electronic and thermal Enthalpies -1026.283496 Eh
Sum of electronic and thermal Free Energies -1026.358367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0177 -2.5076 -1.1914 10.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6517 -113.7221 -139.0636 -1.2957 7.2332 5.9862

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