GENERAL INFO

Title: 000028616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2
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: -650.450317521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5331 -0.0002 0.0732 0.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6280 -80.3859 -103.3021 -0.0021 1.9613 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -650.450317204 Eh
Zero-point correction 0.239779 Eh
Thermal correction to Energy 0.252958 Eh
Thermal correction to Enthalpy 0.253902 Eh
Thermal correction to Gibbs Free Energy 0.199731 Eh
Sum of electronic and zero-point Energies -650.210538 Eh
Sum of electronic and thermal Energies -650.197359 Eh
Sum of electronic and thermal Enthalpies -650.196415 Eh
Sum of electronic and thermal Free Energies -650.250587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5338 0.0002 0.0689 0.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5779 -80.3858 -103.3342 -0.0019 -1.7629 -0.0130

Report data Creative Commons License
This HTML file Creative Commons License