GENERAL INFO

Title: 000297875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO6
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: -1279.26000273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8287 -2.2375 1.7048 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9726 -130.3151 -149.4678 -5.9582 5.9953 5.7286

JOB |

Energies

Energy Value Units
SCF Done: -1279.25990343 Eh
Zero-point correction 0.376076 Eh
Thermal correction to Energy 0.401756 Eh
Thermal correction to Enthalpy 0.402700 Eh
Thermal correction to Gibbs Free Energy 0.314249 Eh
Sum of electronic and zero-point Energies -1278.883827 Eh
Sum of electronic and thermal Energies -1278.858147 Eh
Sum of electronic and thermal Enthalpies -1278.857203 Eh
Sum of electronic and thermal Free Energies -1278.945655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 3.5422 1.8148 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6302 -154.8511 -150.0116 -16.4058 -0.4478 -7.7808

Report data Creative Commons License
This HTML file Creative Commons License