GENERAL INFO

Title: 000248577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O5
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: -992.968084332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4620 -1.8229 -1.6915 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9020 -120.4214 -105.4090 -2.3241 6.8608 4.1755

JOB |

Energies

Energy Value Units
SCF Done: -992.967988173 Eh
Zero-point correction 0.345649 Eh
Thermal correction to Energy 0.368334 Eh
Thermal correction to Enthalpy 0.369278 Eh
Thermal correction to Gibbs Free Energy 0.291899 Eh
Sum of electronic and zero-point Energies -992.622339 Eh
Sum of electronic and thermal Energies -992.599654 Eh
Sum of electronic and thermal Enthalpies -992.598710 Eh
Sum of electronic and thermal Free Energies -992.676089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7515 -0.3881 2.1264 3.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2221 -118.7075 -105.8607 5.5918 5.3735 3.9823

Report data Creative Commons License
This HTML file Creative Commons License