GENERAL INFO

Title: 000268716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.540317932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9645 1.8262 -0.5223 2.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7294 -88.2258 -95.1667 -5.6326 7.6016 2.7703

JOB |

Energies

Energy Value Units
SCF Done: -687.540281675 Eh
Zero-point correction 0.241893 Eh
Thermal correction to Energy 0.255644 Eh
Thermal correction to Enthalpy 0.256588 Eh
Thermal correction to Gibbs Free Energy 0.199815 Eh
Sum of electronic and zero-point Energies -687.298388 Eh
Sum of electronic and thermal Energies -687.284638 Eh
Sum of electronic and thermal Enthalpies -687.283694 Eh
Sum of electronic and thermal Free Energies -687.340467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 1.5840 -1.2183 2.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4103 -87.5228 -97.6072 -1.6911 7.1552 0.4710

Report data Creative Commons License
This HTML file Creative Commons License