GENERAL INFO

Title: 000108703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.203712869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9931 -1.1291 -0.2743 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2758 -133.8941 -107.2773 19.0659 6.2561 2.3096

JOB |

Energies

Energy Value Units
SCF Done: -819.203775582 Eh
Zero-point correction 0.283165 Eh
Thermal correction to Energy 0.302146 Eh
Thermal correction to Enthalpy 0.303090 Eh
Thermal correction to Gibbs Free Energy 0.233308 Eh
Sum of electronic and zero-point Energies -818.920611 Eh
Sum of electronic and thermal Energies -818.901630 Eh
Sum of electronic and thermal Enthalpies -818.900686 Eh
Sum of electronic and thermal Free Energies -818.970468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 1.5198 0.3022 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7336 -138.4404 -107.3631 -14.8907 -6.6458 1.1399

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