GENERAL INFO

Title: 000284840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179726
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: -960.908729099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9326 0.1236 -0.2992 1.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2434 -133.8656 -139.4358 3.2622 1.3858 -0.7806

JOB |

Energies

Energy Value Units
SCF Done: -960.908692535 Eh
Zero-point correction 0.402664 Eh
Thermal correction to Energy 0.424298 Eh
Thermal correction to Enthalpy 0.425243 Eh
Thermal correction to Gibbs Free Energy 0.345737 Eh
Sum of electronic and zero-point Energies -960.506029 Eh
Sum of electronic and thermal Energies -960.484394 Eh
Sum of electronic and thermal Enthalpies -960.483450 Eh
Sum of electronic and thermal Free Energies -960.562956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 -1.3423 0.0527 1.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7693 -132.0959 -138.5454 -0.2539 -1.4446 -2.8998

Report data Creative Commons License
This HTML file Creative Commons License