GENERAL INFO

Title: 000203213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.49043085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1204 2.4658 -2.3345 18.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8812 -107.2519 -129.3619 17.1999 -14.1636 -4.4431

JOB |

Energies

Energy Value Units
SCF Done: -1107.49041469 Eh
Zero-point correction 0.378969 Eh
Thermal correction to Energy 0.401128 Eh
Thermal correction to Enthalpy 0.402072 Eh
Thermal correction to Gibbs Free Energy 0.326650 Eh
Sum of electronic and zero-point Energies -1107.111446 Eh
Sum of electronic and thermal Energies -1107.089287 Eh
Sum of electronic and thermal Enthalpies -1107.088343 Eh
Sum of electronic and thermal Free Energies -1107.163765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.7160 3.5190 1.4733 18.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1845 -105.7777 -129.9183 -22.1214 -9.0348 -1.6826

Report data Creative Commons License
This HTML file Creative Commons License