GENERAL INFO

Title: 000235457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2
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: -1038.25451279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8390 -0.8845 2.6797 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8992 -154.1525 -139.5661 8.6384 -5.0919 -10.2529

JOB |

Energies

Energy Value Units
SCF Done: -1038.25454125 Eh
Zero-point correction 0.435157 Eh
Thermal correction to Energy 0.458248 Eh
Thermal correction to Enthalpy 0.459192 Eh
Thermal correction to Gibbs Free Energy 0.384406 Eh
Sum of electronic and zero-point Energies -1037.819385 Eh
Sum of electronic and thermal Energies -1037.796293 Eh
Sum of electronic and thermal Enthalpies -1037.795349 Eh
Sum of electronic and thermal Free Energies -1037.870135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8113 2.8398 -0.0301 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5545 -134.8196 -158.9404 7.4731 -6.4015 -4.1349

Report data Creative Commons License
This HTML file Creative Commons License