GENERAL INFO

Title: 000256614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162524
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: -819.130099027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8070 -2.8418 -0.9609 11.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9551 -100.3149 -108.5230 -3.7873 -4.2213 0.5045

JOB |

Energies

Energy Value Units
SCF Done: -819.130173672 Eh
Zero-point correction 0.284964 Eh
Thermal correction to Energy 0.301558 Eh
Thermal correction to Enthalpy 0.302502 Eh
Thermal correction to Gibbs Free Energy 0.239667 Eh
Sum of electronic and zero-point Energies -818.845209 Eh
Sum of electronic and thermal Energies -818.828616 Eh
Sum of electronic and thermal Enthalpies -818.827672 Eh
Sum of electronic and thermal Free Energies -818.890507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9031 -2.6209 -0.2194 11.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7838 -100.0923 -108.2080 -3.1353 -1.8459 0.4143

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