GENERAL INFO

Title: 000299332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21N3O5
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: -1541.61756753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4173 -7.4592 8.6114 11.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6202 -185.2760 -208.3934 -1.1616 11.6813 8.7108

JOB |

Energies

Energy Value Units
SCF Done: -1541.61744676 Eh
Zero-point correction 0.412568 Eh
Thermal correction to Energy 0.443046 Eh
Thermal correction to Enthalpy 0.443990 Eh
Thermal correction to Gibbs Free Energy 0.348475 Eh
Sum of electronic and zero-point Energies -1541.204878 Eh
Sum of electronic and thermal Energies -1541.174401 Eh
Sum of electronic and thermal Enthalpies -1541.173457 Eh
Sum of electronic and thermal Free Energies -1541.268972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5089 6.9325 -9.1365 11.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6268 -179.5229 -209.0675 10.8599 -8.1753 2.5617

Report data Creative Commons License
This HTML file Creative Commons License