GENERAL INFO

Title: 000254710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2
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: -1000.21560576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6302 2.4718 -0.5577 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4171 -133.2673 -150.8931 -10.1546 -2.6448 -0.9975

JOB |

Energies

Energy Value Units
SCF Done: -1000.21559413 Eh
Zero-point correction 0.431757 Eh
Thermal correction to Energy 0.453722 Eh
Thermal correction to Enthalpy 0.454666 Eh
Thermal correction to Gibbs Free Energy 0.381573 Eh
Sum of electronic and zero-point Energies -999.783837 Eh
Sum of electronic and thermal Energies -999.761872 Eh
Sum of electronic and thermal Enthalpies -999.760928 Eh
Sum of electronic and thermal Free Energies -999.834021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6640 2.4519 -0.5454 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0615 -133.4780 -150.8933 -10.4041 -2.6519 -0.9857

Report data Creative Commons License
This HTML file Creative Commons License