GENERAL INFO

Title: 000268966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4
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: -976.726170228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4081 2.1476 -0.8366 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0766 -109.5851 -124.0464 10.8966 -4.4441 -3.5023

JOB |

Energies

Energy Value Units
SCF Done: -976.726146588 Eh
Zero-point correction 0.341834 Eh
Thermal correction to Energy 0.364515 Eh
Thermal correction to Enthalpy 0.365459 Eh
Thermal correction to Gibbs Free Energy 0.285921 Eh
Sum of electronic and zero-point Energies -976.384313 Eh
Sum of electronic and thermal Energies -976.361632 Eh
Sum of electronic and thermal Enthalpies -976.360687 Eh
Sum of electronic and thermal Free Energies -976.440225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 -2.2489 0.5885 2.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6527 -109.8303 -124.6726 -11.0505 2.3485 -1.5474

Report data Creative Commons License
This HTML file Creative Commons License