GENERAL INFO

Title: 000148184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 1
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: -780.946370162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4077 -3.5759 1.6758 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9541 -111.3071 -106.2885 2.4510 -4.6330 3.2895

JOB |

Energies

Energy Value Units
SCF Done: -780.946344567 Eh
Zero-point correction 0.266888 Eh
Thermal correction to Energy 0.281503 Eh
Thermal correction to Enthalpy 0.282447 Eh
Thermal correction to Gibbs Free Energy 0.224304 Eh
Sum of electronic and zero-point Energies -780.679457 Eh
Sum of electronic and thermal Energies -780.664842 Eh
Sum of electronic and thermal Enthalpies -780.663898 Eh
Sum of electronic and thermal Free Energies -780.722040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5599 -3.3438 1.9908 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3086 -110.8138 -107.3500 0.5800 -4.1243 4.2233

Report data Creative Commons License
This HTML file Creative Commons License