GENERAL INFO

Title: 000259167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O2
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: -1340.71760814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5864 -2.4165 -0.3046 3.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4367 -176.7470 -175.8445 -2.2486 8.9616 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -1340.71759711 Eh
Zero-point correction 0.469622 Eh
Thermal correction to Energy 0.495838 Eh
Thermal correction to Enthalpy 0.496783 Eh
Thermal correction to Gibbs Free Energy 0.409460 Eh
Sum of electronic and zero-point Energies -1340.247976 Eh
Sum of electronic and thermal Energies -1340.221759 Eh
Sum of electronic and thermal Enthalpies -1340.220815 Eh
Sum of electronic and thermal Free Energies -1340.308137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3366 -2.6638 -0.2631 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7157 -177.4988 -176.0101 -2.6719 9.0379 0.8211

Report data Creative Commons License
This HTML file Creative Commons License