GENERAL INFO

Title: 000257080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162080
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: -819.168679936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9210 0.8938 0.8196 6.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3879 -108.8702 -104.1796 -2.4411 -9.6772 2.1672

JOB |

Energies

Energy Value Units
SCF Done: -819.168696315 Eh
Zero-point correction 0.280772 Eh
Thermal correction to Energy 0.299912 Eh
Thermal correction to Enthalpy 0.300856 Eh
Thermal correction to Gibbs Free Energy 0.230692 Eh
Sum of electronic and zero-point Energies -818.887924 Eh
Sum of electronic and thermal Energies -818.868785 Eh
Sum of electronic and thermal Enthalpies -818.867840 Eh
Sum of electronic and thermal Free Energies -818.938004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9044 -1.2308 0.3822 6.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6555 -103.8143 -109.8829 9.2065 0.2039 0.6578

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