GENERAL INFO

Title: 000084783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54662
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: -479.861072891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4643 0.1551 0.0854 5.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6746 -61.9413 -71.9134 -0.1381 -0.1148 0.4669

JOB |

Energies

Energy Value Units
SCF Done: -479.861087084 Eh
Zero-point correction 0.187078 Eh
Thermal correction to Energy 0.197783 Eh
Thermal correction to Enthalpy 0.198727 Eh
Thermal correction to Gibbs Free Energy 0.150639 Eh
Sum of electronic and zero-point Energies -479.674009 Eh
Sum of electronic and thermal Energies -479.663304 Eh
Sum of electronic and thermal Enthalpies -479.662360 Eh
Sum of electronic and thermal Free Energies -479.710448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4514 0.4027 0.0763 5.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9181 -62.0232 -71.9079 1.2231 -0.1133 0.5262

Report data Creative Commons License
This HTML file Creative Commons License