GENERAL INFO

Title: 000253261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N4O5
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: -1373.50940330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8838 2.4030 -2.4481 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9010 -175.5043 -172.3392 22.2132 -11.3697 5.3826

JOB |

Energies

Energy Value Units
SCF Done: -1373.50937898 Eh
Zero-point correction 0.483447 Eh
Thermal correction to Energy 0.514774 Eh
Thermal correction to Enthalpy 0.515718 Eh
Thermal correction to Gibbs Free Energy 0.413450 Eh
Sum of electronic and zero-point Energies -1373.025932 Eh
Sum of electronic and thermal Energies -1372.994605 Eh
Sum of electronic and thermal Enthalpies -1372.993661 Eh
Sum of electronic and thermal Free Energies -1373.095929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8465 2.5182 2.4063 5.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1024 -176.1167 -172.2814 -22.3042 -10.5275 -5.5574

Report data Creative Commons License
This HTML file Creative Commons License