GENERAL INFO

Title: 000015554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 3
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: -932.338148210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0480 -2.9338 -0.6188 6.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7234 -117.4612 -118.0634 11.3891 4.3206 -1.2297

JOB |

Energies

Energy Value Units
SCF Done: -932.338144417 Eh
Zero-point correction 0.293086 Eh
Thermal correction to Energy 0.312241 Eh
Thermal correction to Enthalpy 0.313185 Eh
Thermal correction to Gibbs Free Energy 0.243702 Eh
Sum of electronic and zero-point Energies -932.045058 Eh
Sum of electronic and thermal Energies -932.025904 Eh
Sum of electronic and thermal Enthalpies -932.024959 Eh
Sum of electronic and thermal Free Energies -932.094443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0093 3.0233 0.5607 6.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5183 -117.3175 -118.1286 -10.4136 -4.5271 -1.2581

Report data Creative Commons License
This HTML file Creative Commons License