GENERAL INFO

Title: 000014564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9222
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: -557.189418629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3487 -0.0204 0.0600 2.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2395 -73.2382 -89.6046 -0.0781 0.2169 -0.8811

JOB |

Energies

Energy Value Units
SCF Done: -557.189418965 Eh
Zero-point correction 0.221421 Eh
Thermal correction to Energy 0.234057 Eh
Thermal correction to Enthalpy 0.235001 Eh
Thermal correction to Gibbs Free Energy 0.181787 Eh
Sum of electronic and zero-point Energies -556.967998 Eh
Sum of electronic and thermal Energies -556.955362 Eh
Sum of electronic and thermal Enthalpies -556.954418 Eh
Sum of electronic and thermal Free Energies -557.007632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3488 -0.0203 0.0577 2.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2556 -73.2296 -89.6126 -0.0807 0.2455 -0.7978

Report data Creative Commons License
This HTML file Creative Commons License