GENERAL INFO

Title: 000212264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO5
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: -1013.72123031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1677 -0.6611 2.0989 3.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3298 -117.0106 -122.7428 -0.2313 6.9562 -3.0382

JOB |

Energies

Energy Value Units
SCF Done: -1013.72123648 Eh
Zero-point correction 0.342103 Eh
Thermal correction to Energy 0.363686 Eh
Thermal correction to Enthalpy 0.364630 Eh
Thermal correction to Gibbs Free Energy 0.288885 Eh
Sum of electronic and zero-point Energies -1013.379134 Eh
Sum of electronic and thermal Energies -1013.357551 Eh
Sum of electronic and thermal Enthalpies -1013.356606 Eh
Sum of electronic and thermal Free Energies -1013.432351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 -1.9696 1.1308 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4653 -116.5167 -123.1650 -4.9492 4.7501 2.4410

Report data Creative Commons License
This HTML file Creative Commons License