GENERAL INFO

Title: 000155680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 N 2
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: -1117.94517486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1988 -1.4861 1.0941 1.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1996 -163.3216 -162.2800 -6.6771 -2.2912 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -1117.94514559 Eh
Zero-point correction 0.509752 Eh
Thermal correction to Energy 0.537018 Eh
Thermal correction to Enthalpy 0.537963 Eh
Thermal correction to Gibbs Free Energy 0.451895 Eh
Sum of electronic and zero-point Energies -1117.435394 Eh
Sum of electronic and thermal Energies -1117.408127 Eh
Sum of electronic and thermal Enthalpies -1117.407183 Eh
Sum of electronic and thermal Free Energies -1117.493251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 -1.7718 -0.5089 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7761 -163.8625 -162.3639 5.4413 -3.2335 0.2344

Report data Creative Commons License
This HTML file Creative Commons License