GENERAL INFO

Title: 000064903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1357.44492128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5809 2.6574 -4.1541 7.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0462 -162.8192 -179.3128 -47.3890 8.0671 16.3647

JOB |

Energies

Energy Value Units
SCF Done: -1357.44486079 Eh
Zero-point correction 0.499824 Eh
Thermal correction to Energy 0.528942 Eh
Thermal correction to Enthalpy 0.529886 Eh
Thermal correction to Gibbs Free Energy 0.435994 Eh
Sum of electronic and zero-point Energies -1356.945037 Eh
Sum of electronic and thermal Energies -1356.915919 Eh
Sum of electronic and thermal Enthalpies -1356.914974 Eh
Sum of electronic and thermal Free Energies -1357.008867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5212 3.1415 -3.8864 7.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1049 -166.9896 -174.6844 -47.9452 2.5369 17.0284

Report data Creative Commons License
This HTML file Creative Commons License