GENERAL INFO

Title: 000125959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -895.323797779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9200 1.3540 0.4275 2.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6980 -102.9567 -123.0993 -6.1796 7.7733 -8.5335

JOB |

Energies

Energy Value Units
SCF Done: -895.323792384 Eh
Zero-point correction 0.294985 Eh
Thermal correction to Energy 0.313942 Eh
Thermal correction to Enthalpy 0.314886 Eh
Thermal correction to Gibbs Free Energy 0.244251 Eh
Sum of electronic and zero-point Energies -895.028807 Eh
Sum of electronic and thermal Energies -895.009850 Eh
Sum of electronic and thermal Enthalpies -895.008906 Eh
Sum of electronic and thermal Free Energies -895.079541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9160 1.3203 -0.5359 2.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8663 -102.0680 -124.2663 6.9203 7.0650 7.1195

Report data Creative Commons License
This HTML file Creative Commons License