GENERAL INFO

Title: 000275169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO5
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: -1246.84261993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7517 2.4339 1.2331 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0947 -165.2984 -162.6972 20.3506 17.3220 -2.0865

JOB |

Energies

Energy Value Units
SCF Done: -1246.84242671 Eh
Zero-point correction 0.467913 Eh
Thermal correction to Energy 0.493028 Eh
Thermal correction to Enthalpy 0.493972 Eh
Thermal correction to Gibbs Free Energy 0.411848 Eh
Sum of electronic and zero-point Energies -1246.374514 Eh
Sum of electronic and thermal Energies -1246.349399 Eh
Sum of electronic and thermal Enthalpies -1246.348454 Eh
Sum of electronic and thermal Free Energies -1246.430579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6987 -1.6189 0.7818 3.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7447 -151.8219 -167.0389 1.5810 -17.5771 -2.8915

Report data Creative Commons License
This HTML file Creative Commons License