GENERAL INFO

Title: 000090333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -557.166919647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6228 -1.9254 -1.0017 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8274 -79.4363 -79.8878 -11.4909 -6.7743 -0.6186

JOB |

Energies

Energy Value Units
SCF Done: -557.166865896 Eh
Zero-point correction 0.221308 Eh
Thermal correction to Energy 0.233455 Eh
Thermal correction to Enthalpy 0.234400 Eh
Thermal correction to Gibbs Free Energy 0.180122 Eh
Sum of electronic and zero-point Energies -556.945558 Eh
Sum of electronic and thermal Energies -556.933410 Eh
Sum of electronic and thermal Enthalpies -556.932466 Eh
Sum of electronic and thermal Free Energies -556.986744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3413 2.4714 0.0188 3.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5007 -83.5182 -79.2897 14.1733 0.7325 -0.4572

Report data Creative Commons License
This HTML file Creative Commons License