GENERAL INFO

Title: 000272892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O6
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: -1392.21767126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 -2.4922 -6.2243 6.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6832 -174.4674 -156.7446 32.3888 31.8388 12.0224

JOB |

Energies

Energy Value Units
SCF Done: -1392.21783274 Eh
Zero-point correction 0.460056 Eh
Thermal correction to Energy 0.485054 Eh
Thermal correction to Enthalpy 0.485998 Eh
Thermal correction to Gibbs Free Energy 0.403629 Eh
Sum of electronic and zero-point Energies -1391.757777 Eh
Sum of electronic and thermal Energies -1391.732779 Eh
Sum of electronic and thermal Enthalpies -1391.731834 Eh
Sum of electronic and thermal Free Energies -1391.814204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9324 -6.2313 2.3173 6.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7956 -170.9918 -177.9214 -42.0666 -2.2317 -7.1597

Report data Creative Commons License
This HTML file Creative Commons License