GENERAL INFO

Title: 000129856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 4 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: -1373.50504290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2306 -0.9126 -1.9067 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1288 -177.5764 -171.1337 -12.8105 -15.9795 -1.4197

JOB |

Energies

Energy Value Units
SCF Done: -1373.50502585 Eh
Zero-point correction 0.482047 Eh
Thermal correction to Energy 0.514300 Eh
Thermal correction to Enthalpy 0.515244 Eh
Thermal correction to Gibbs Free Energy 0.415661 Eh
Sum of electronic and zero-point Energies -1373.022979 Eh
Sum of electronic and thermal Energies -1372.990726 Eh
Sum of electronic and thermal Enthalpies -1372.989782 Eh
Sum of electronic and thermal Free Energies -1373.089365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1100 -0.8079 1.9646 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9767 -169.9588 -173.0912 15.4426 -16.0991 -1.8630

Report data Creative Commons License
This HTML file Creative Commons License