GENERAL INFO

Title: 000146902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.257549157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2016 1.6770 0.0035 1.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8883 -71.4291 -94.8868 -2.0173 0.0056 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -595.257558018 Eh
Zero-point correction 0.228548 Eh
Thermal correction to Energy 0.240930 Eh
Thermal correction to Enthalpy 0.241874 Eh
Thermal correction to Gibbs Free Energy 0.190122 Eh
Sum of electronic and zero-point Energies -595.029010 Eh
Sum of electronic and thermal Energies -595.016628 Eh
Sum of electronic and thermal Enthalpies -595.015684 Eh
Sum of electronic and thermal Free Energies -595.067436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2740 1.6668 0.0024 1.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6863 -71.6535 -94.8865 -2.4823 0.0107 -0.0671

Report data Creative Commons License
This HTML file Creative Commons License