GENERAL INFO

Title: 000075413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.42861719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5350 3.1004 3.1864 6.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4377 -129.6482 -150.9615 0.5952 -2.6309 -0.6845

JOB |

Energies

Energy Value Units
SCF Done: -1146.42856951 Eh
Zero-point correction 0.391063 Eh
Thermal correction to Energy 0.417539 Eh
Thermal correction to Enthalpy 0.418483 Eh
Thermal correction to Gibbs Free Energy 0.330981 Eh
Sum of electronic and zero-point Energies -1146.037507 Eh
Sum of electronic and thermal Energies -1146.011031 Eh
Sum of electronic and thermal Enthalpies -1146.010087 Eh
Sum of electronic and thermal Free Energies -1146.097589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5807 -3.0846 -3.1357 6.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6170 -129.3594 -151.5154 -1.2751 4.4901 -0.2913

Report data Creative Commons License
This HTML file Creative Commons License