GENERAL INFO

Title: 000239849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O2
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: -1027.89825728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9810 3.8718 0.2836 6.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1704 -137.6917 -125.6905 -21.8843 5.6718 -11.9480

JOB |

Energies

Energy Value Units
SCF Done: -1027.89818500 Eh
Zero-point correction 0.343220 Eh
Thermal correction to Energy 0.366586 Eh
Thermal correction to Enthalpy 0.367530 Eh
Thermal correction to Gibbs Free Energy 0.288435 Eh
Sum of electronic and zero-point Energies -1027.554965 Eh
Sum of electronic and thermal Energies -1027.531599 Eh
Sum of electronic and thermal Enthalpies -1027.530655 Eh
Sum of electronic and thermal Free Energies -1027.609750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1047 -2.5748 2.6816 6.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7314 -120.0878 -141.5741 -19.4441 13.7898 4.4960

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