GENERAL INFO

Title: 000284842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2
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: -960.906105384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.4290 -0.0002 0.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6500 -144.7563 -127.8381 -0.0055 -8.3288 0.0137

JOB |

Energies

Energy Value Units
SCF Done: -960.906095529 Eh
Zero-point correction 0.401845 Eh
Thermal correction to Energy 0.423893 Eh
Thermal correction to Enthalpy 0.424837 Eh
Thermal correction to Gibbs Free Energy 0.343909 Eh
Sum of electronic and zero-point Energies -960.504251 Eh
Sum of electronic and thermal Energies -960.482203 Eh
Sum of electronic and thermal Enthalpies -960.481258 Eh
Sum of electronic and thermal Free Energies -960.562186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.4289 0.0000 0.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0895 -144.6988 -127.4002 -0.0001 -8.0549 0.0036

Report data Creative Commons License
This HTML file Creative Commons License