GENERAL INFO

Title: 000269980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174006
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: -1027.87232187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1278 4.3070 1.5561 6.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4677 -113.2214 -136.8700 0.4542 -10.1252 -5.9338

JOB |

Energies

Energy Value Units
SCF Done: -1027.87228020 Eh
Zero-point correction 0.345265 Eh
Thermal correction to Energy 0.367219 Eh
Thermal correction to Enthalpy 0.368164 Eh
Thermal correction to Gibbs Free Energy 0.291302 Eh
Sum of electronic and zero-point Energies -1027.527015 Eh
Sum of electronic and thermal Energies -1027.505061 Eh
Sum of electronic and thermal Enthalpies -1027.504117 Eh
Sum of electronic and thermal Free Energies -1027.580978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0523 3.5270 3.0496 6.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2898 -113.3972 -138.0740 3.2316 -9.4797 2.9563

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