GENERAL INFO

Title: 000222937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132255
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: -818.055522778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1799 1.2806 -0.0276 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3201 -99.6202 -110.2670 -5.4248 -0.6529 0.1260

JOB |

Energies

Energy Value Units
SCF Done: -818.055519267 Eh
Zero-point correction 0.262358 Eh
Thermal correction to Energy 0.279646 Eh
Thermal correction to Enthalpy 0.280590 Eh
Thermal correction to Gibbs Free Energy 0.215359 Eh
Sum of electronic and zero-point Energies -817.793161 Eh
Sum of electronic and thermal Energies -817.775873 Eh
Sum of electronic and thermal Enthalpies -817.774929 Eh
Sum of electronic and thermal Free Energies -817.840160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1882 -1.2732 0.0112 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5049 -99.6363 -110.2869 5.6025 -0.0156 -0.0241

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