GENERAL INFO

Title: 000211439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.865898511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7277 1.7934 -0.4505 8.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.6003 -112.6041 -114.4459 -7.8826 -1.8222 0.6934

JOB |

Energies

Energy Value Units
SCF Done: -925.865914687 Eh
Zero-point correction 0.468612 Eh
Thermal correction to Energy 0.490658 Eh
Thermal correction to Enthalpy 0.491602 Eh
Thermal correction to Gibbs Free Energy 0.417158 Eh
Sum of electronic and zero-point Energies -925.397303 Eh
Sum of electronic and thermal Energies -925.375257 Eh
Sum of electronic and thermal Enthalpies -925.374313 Eh
Sum of electronic and thermal Free Energies -925.448757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5896 1.5261 -0.7762 8.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5686 -112.6533 -114.7283 -6.5255 0.6190 0.0930

Report data Creative Commons License
This HTML file Creative Commons License