GENERAL INFO

Title: 000212115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N
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: -906.831007767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 -0.7726 0.7880 1.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3605 -128.2680 -136.4446 0.6330 5.2322 -0.5969

JOB |

Energies

Energy Value Units
SCF Done: -906.830891472 Eh
Zero-point correction 0.409526 Eh
Thermal correction to Energy 0.428754 Eh
Thermal correction to Enthalpy 0.429698 Eh
Thermal correction to Gibbs Free Energy 0.360932 Eh
Sum of electronic and zero-point Energies -906.421365 Eh
Sum of electronic and thermal Energies -906.402138 Eh
Sum of electronic and thermal Enthalpies -906.401194 Eh
Sum of electronic and thermal Free Energies -906.469959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 0.8322 0.8370 1.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9630 -128.0926 -137.1624 -0.0954 -4.8348 -1.0405

Report data Creative Commons License
This HTML file Creative Commons License