GENERAL INFO

Title: 000299366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O
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: -686.386901720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9418 0.3277 -0.3402 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9969 -97.6727 -84.4741 -0.0705 3.2184 0.4026

JOB |

Energies

Energy Value Units
SCF Done: -686.386915032 Eh
Zero-point correction 0.219012 Eh
Thermal correction to Energy 0.232627 Eh
Thermal correction to Enthalpy 0.233571 Eh
Thermal correction to Gibbs Free Energy 0.175129 Eh
Sum of electronic and zero-point Energies -686.167903 Eh
Sum of electronic and thermal Energies -686.154288 Eh
Sum of electronic and thermal Enthalpies -686.153344 Eh
Sum of electronic and thermal Free Energies -686.211786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9045 0.0978 0.5314 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3351 -88.1860 -93.5998 -2.3249 -3.3700 6.2313

Report data Creative Commons License
This HTML file Creative Commons License