GENERAL INFO

Title: 000285471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O2
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: -1026.71582725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5062 -1.1637 0.4559 4.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8506 -111.6300 -124.8104 -7.9503 -5.8605 9.2417

JOB |

Energies

Energy Value Units
SCF Done: -1026.71585804 Eh
Zero-point correction 0.322124 Eh
Thermal correction to Energy 0.343422 Eh
Thermal correction to Enthalpy 0.344366 Eh
Thermal correction to Gibbs Free Energy 0.269536 Eh
Sum of electronic and zero-point Energies -1026.393734 Eh
Sum of electronic and thermal Energies -1026.372436 Eh
Sum of electronic and thermal Enthalpies -1026.371492 Eh
Sum of electronic and thermal Free Energies -1026.446322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6843 -2.8730 0.1799 4.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2889 -136.0391 -130.0545 16.8683 -2.3908 2.5452

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