GENERAL INFO

Title: 000153046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1203.32596601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6127 -0.6546 -0.2795 3.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3895 -81.7960 -166.1727 5.6237 -5.7667 2.4604

JOB |

Energies

Energy Value Units
SCF Done: -1203.32594876 Eh
Zero-point correction 0.478108 Eh
Thermal correction to Energy 0.505464 Eh
Thermal correction to Enthalpy 0.506408 Eh
Thermal correction to Gibbs Free Energy 0.418436 Eh
Sum of electronic and zero-point Energies -1202.847841 Eh
Sum of electronic and thermal Energies -1202.820485 Eh
Sum of electronic and thermal Enthalpies -1202.819540 Eh
Sum of electronic and thermal Free Energies -1202.907513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5692 0.2909 -0.3472 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4112 -82.2860 -166.0949 6.0919 5.1890 -4.1434

Report data Creative Commons License
This HTML file Creative Commons License