GENERAL INFO

Title: 000024879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1042.43820937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.2789 -3.0733 -2.2922 30.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
39.3681 -115.4948 -125.5775 -7.7214 -8.4963 5.2721

JOB |

Energies

Energy Value Units
SCF Done: -1042.43812477 Eh
Zero-point correction 0.531973 Eh
Thermal correction to Energy 0.556939 Eh
Thermal correction to Enthalpy 0.557883 Eh
Thermal correction to Gibbs Free Energy 0.476777 Eh
Sum of electronic and zero-point Energies -1041.906152 Eh
Sum of electronic and thermal Energies -1041.881186 Eh
Sum of electronic and thermal Enthalpies -1041.880242 Eh
Sum of electronic and thermal Free Energies -1041.961348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.8601 -5.0922 -0.5898 27.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
21.4137 -114.9066 -127.3338 -2.5605 -9.7002 0.8014

Report data Creative Commons License
This HTML file Creative Commons License