GENERAL INFO

Title: 000192230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1257.00541354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6987 -1.6613 -0.9702 6.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8977 -132.0587 -170.2511 -2.5781 15.9621 1.6483

JOB |

Energies

Energy Value Units
SCF Done: -1257.00528796 Eh
Zero-point correction 0.426940 Eh
Thermal correction to Energy 0.454324 Eh
Thermal correction to Enthalpy 0.455268 Eh
Thermal correction to Gibbs Free Energy 0.366668 Eh
Sum of electronic and zero-point Energies -1256.578348 Eh
Sum of electronic and thermal Energies -1256.550964 Eh
Sum of electronic and thermal Enthalpies -1256.550020 Eh
Sum of electronic and thermal Free Energies -1256.638620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1987 -2.8506 -1.0150 6.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9812 -131.6576 -166.5523 3.4887 20.9385 -1.7746

Report data Creative Commons License
This HTML file Creative Commons License