GENERAL INFO

Title: 000215078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127605
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: -819.246344274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0284 1.6222 0.8408 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3483 -111.6141 -105.4100 6.9087 -5.0460 2.1883

JOB |

Energies

Energy Value Units
SCF Done: -819.246318540 Eh
Zero-point correction 0.284617 Eh
Thermal correction to Energy 0.302430 Eh
Thermal correction to Enthalpy 0.303374 Eh
Thermal correction to Gibbs Free Energy 0.236907 Eh
Sum of electronic and zero-point Energies -818.961701 Eh
Sum of electronic and thermal Energies -818.943889 Eh
Sum of electronic and thermal Enthalpies -818.942944 Eh
Sum of electronic and thermal Free Energies -819.009412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9215 1.7588 0.8169 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2819 -110.9303 -106.1894 7.0379 -5.3020 2.4666

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