GENERAL INFO

Title: 000287766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO4
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: -1359.51324326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5055 3.5670 -1.6665 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5530 -187.8624 -175.1701 -6.2779 0.9944 14.0244

JOB |

Energies

Energy Value Units
SCF Done: -1359.51315341 Eh
Zero-point correction 0.445117 Eh
Thermal correction to Energy 0.473317 Eh
Thermal correction to Enthalpy 0.474261 Eh
Thermal correction to Gibbs Free Energy 0.383001 Eh
Sum of electronic and zero-point Energies -1359.068037 Eh
Sum of electronic and thermal Energies -1359.039837 Eh
Sum of electronic and thermal Enthalpies -1359.038893 Eh
Sum of electronic and thermal Free Energies -1359.130152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 3.4948 1.8518 3.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9093 -186.9142 -176.5549 4.1297 0.6923 -14.4715

Report data Creative Commons License
This HTML file Creative Commons License