GENERAL INFO

Title: 000030596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 5
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: -1299.88572878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0631 1.7697 -0.9334 2.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1952 -161.2277 -165.1896 -6.3848 -10.6778 0.7607

JOB |

Energies

Energy Value Units
SCF Done: -1299.88582757 Eh
Zero-point correction 0.441465 Eh
Thermal correction to Energy 0.468135 Eh
Thermal correction to Enthalpy 0.469079 Eh
Thermal correction to Gibbs Free Energy 0.380348 Eh
Sum of electronic and zero-point Energies -1299.444363 Eh
Sum of electronic and thermal Energies -1299.417692 Eh
Sum of electronic and thermal Enthalpies -1299.416748 Eh
Sum of electronic and thermal Free Energies -1299.505480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 1.6611 1.0593 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6510 -161.5521 -166.6136 7.9812 -10.9533 0.4050

Report data Creative Commons License
This HTML file Creative Commons License