GENERAL INFO

Title: 000026876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1333.01618546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 -2.9172 -2.0624 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4972 -180.3349 -154.0996 -3.5205 -1.5896 12.9189

JOB |

Energies

Energy Value Units
SCF Done: -1333.01616819 Eh
Zero-point correction 0.436546 Eh
Thermal correction to Energy 0.465005 Eh
Thermal correction to Enthalpy 0.465949 Eh
Thermal correction to Gibbs Free Energy 0.375367 Eh
Sum of electronic and zero-point Energies -1332.579623 Eh
Sum of electronic and thermal Energies -1332.551163 Eh
Sum of electronic and thermal Enthalpies -1332.550219 Eh
Sum of electronic and thermal Free Energies -1332.640801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 -2.0843 -2.9203 3.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3146 -186.0444 -149.5245 -0.6575 -2.7128 1.2623

Report data Creative Commons License
This HTML file Creative Commons License