GENERAL INFO

Title: 000093274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 O 8
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: -1612.62058516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8750 -4.3069 5.1567 6.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8256 -181.2207 -204.7607 11.1063 -25.1632 11.6046

JOB |

Energies

Energy Value Units
SCF Done: -1612.62062157 Eh
Zero-point correction 0.441338 Eh
Thermal correction to Energy 0.474875 Eh
Thermal correction to Enthalpy 0.475819 Eh
Thermal correction to Gibbs Free Energy 0.368355 Eh
Sum of electronic and zero-point Energies -1612.179283 Eh
Sum of electronic and thermal Energies -1612.145747 Eh
Sum of electronic and thermal Enthalpies -1612.144802 Eh
Sum of electronic and thermal Free Energies -1612.252267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3719 -6.0097 2.6282 6.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.4567 -189.8140 -190.4195 17.1668 -20.2576 13.7222

Report data Creative Commons License
This HTML file Creative Commons License