GENERAL INFO

Title: 000215064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.047656926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 3.4557 -0.5832 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0474 -104.3100 -104.2344 5.5038 2.8144 2.2322

JOB |

Energies

Energy Value Units
SCF Done: -818.047649627 Eh
Zero-point correction 0.265299 Eh
Thermal correction to Energy 0.279883 Eh
Thermal correction to Enthalpy 0.280827 Eh
Thermal correction to Gibbs Free Energy 0.222847 Eh
Sum of electronic and zero-point Energies -817.782351 Eh
Sum of electronic and thermal Energies -817.767767 Eh
Sum of electronic and thermal Enthalpies -817.766822 Eh
Sum of electronic and thermal Free Energies -817.824803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1932 -3.4819 0.5778 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7277 -103.7692 -104.3026 -5.4568 -2.6724 2.4166

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