GENERAL INFO

Title: 000131450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 5 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: -1350.28215321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2168 -1.1718 -0.6443 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1799 -137.4516 -183.1885 -24.3931 -3.0697 -6.2667

JOB |

Energies

Energy Value Units
SCF Done: -1350.28227447 Eh
Zero-point correction 0.450814 Eh
Thermal correction to Energy 0.477830 Eh
Thermal correction to Enthalpy 0.478774 Eh
Thermal correction to Gibbs Free Energy 0.390871 Eh
Sum of electronic and zero-point Energies -1349.831461 Eh
Sum of electronic and thermal Energies -1349.804445 Eh
Sum of electronic and thermal Enthalpies -1349.803500 Eh
Sum of electronic and thermal Free Energies -1349.891403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2217 -0.8626 -1.0159 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2915 -138.8481 -181.7855 -21.6750 -11.1188 11.0594

Report data Creative Commons License
This HTML file Creative Commons License