GENERAL INFO

Title: 000225923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O
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: -857.101581689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1738 -2.5167 0.9924 5.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3606 -106.9463 -111.8324 -14.9478 0.8093 -0.8672

JOB |

Energies

Energy Value Units
SCF Done: -857.101532729 Eh
Zero-point correction 0.277778 Eh
Thermal correction to Energy 0.294456 Eh
Thermal correction to Enthalpy 0.295400 Eh
Thermal correction to Gibbs Free Energy 0.232176 Eh
Sum of electronic and zero-point Energies -856.823755 Eh
Sum of electronic and thermal Energies -856.807077 Eh
Sum of electronic and thermal Enthalpies -856.806132 Eh
Sum of electronic and thermal Free Energies -856.869357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7866 -0.7161 0.2958 5.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4615 -112.2700 -111.5149 6.2717 3.3784 1.1253

Report data Creative Commons License
This HTML file Creative Commons License