GENERAL INFO

Title: 000049599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1
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: -947.274082875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5162 0.1849 -0.2952 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9760 -141.2956 -135.2188 2.0413 -2.3047 3.4208

JOB |

Energies

Energy Value Units
SCF Done: -947.274032493 Eh
Zero-point correction 0.461373 Eh
Thermal correction to Energy 0.482936 Eh
Thermal correction to Enthalpy 0.483880 Eh
Thermal correction to Gibbs Free Energy 0.409254 Eh
Sum of electronic and zero-point Energies -946.812660 Eh
Sum of electronic and thermal Energies -946.791096 Eh
Sum of electronic and thermal Enthalpies -946.790152 Eh
Sum of electronic and thermal Free Energies -946.864778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5167 -0.2189 0.2672 1.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4859 -141.5812 -134.9730 -2.2985 2.1350 3.2654

Report data Creative Commons License
This HTML file Creative Commons License