GENERAL INFO

Title: 000024311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 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: -479.871967118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5310 2.2916 0.3740 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3183 -68.9208 -75.0737 -3.1074 -1.8918 0.6816

JOB |

Energies

Energy Value Units
SCF Done: -479.871985534 Eh
Zero-point correction 0.188326 Eh
Thermal correction to Energy 0.198229 Eh
Thermal correction to Enthalpy 0.199173 Eh
Thermal correction to Gibbs Free Energy 0.152572 Eh
Sum of electronic and zero-point Energies -479.683660 Eh
Sum of electronic and thermal Energies -479.673757 Eh
Sum of electronic and thermal Enthalpies -479.672812 Eh
Sum of electronic and thermal Free Energies -479.719414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5033 2.3231 0.1527 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4062 -68.8464 -75.0927 -3.3680 -1.9216 0.1086

Report data Creative Commons License
This HTML file Creative Commons License