GENERAL INFO

Title: 000270048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2
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: -819.265188353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1266 1.3918 1.6680 4.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2409 -111.9195 -108.0562 1.0152 6.8805 7.4397

JOB |

Energies

Energy Value Units
SCF Done: -819.265189324 Eh
Zero-point correction 0.289292 Eh
Thermal correction to Energy 0.305086 Eh
Thermal correction to Enthalpy 0.306030 Eh
Thermal correction to Gibbs Free Energy 0.244591 Eh
Sum of electronic and zero-point Energies -818.975897 Eh
Sum of electronic and thermal Energies -818.960103 Eh
Sum of electronic and thermal Enthalpies -818.959159 Eh
Sum of electronic and thermal Free Energies -819.020598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1617 -1.3948 1.5757 4.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6566 -112.0138 -107.3980 0.6463 -6.8379 -7.4925

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