GENERAL INFO

Title: 000218513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O3
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: -933.645541723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 -0.1941 0.0527 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1357 -105.4864 -120.8704 -8.0906 0.6258 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -933.645541598 Eh
Zero-point correction 0.316572 Eh
Thermal correction to Energy 0.337006 Eh
Thermal correction to Enthalpy 0.337950 Eh
Thermal correction to Gibbs Free Energy 0.266258 Eh
Sum of electronic and zero-point Energies -933.328970 Eh
Sum of electronic and thermal Energies -933.308536 Eh
Sum of electronic and thermal Enthalpies -933.307592 Eh
Sum of electronic and thermal Free Energies -933.379283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9813 -0.2048 -0.0930 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9236 -105.3455 -120.8906 8.2771 0.7882 0.1139

Report data Creative Commons License
This HTML file Creative Commons License