GENERAL INFO

Title: 000203207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 4
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: -955.081635806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.3452 -1.2648 -0.6888 20.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
47.3154 -110.4373 -112.9439 -16.9464 2.7534 0.5448

JOB |

Energies

Energy Value Units
SCF Done: -955.081629573 Eh
Zero-point correction 0.339346 Eh
Thermal correction to Energy 0.360449 Eh
Thermal correction to Enthalpy 0.361394 Eh
Thermal correction to Gibbs Free Energy 0.287828 Eh
Sum of electronic and zero-point Energies -954.742284 Eh
Sum of electronic and thermal Energies -954.721180 Eh
Sum of electronic and thermal Enthalpies -954.720236 Eh
Sum of electronic and thermal Free Energies -954.793801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8933 -1.1160 0.0668 19.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
44.1990 -111.1466 -113.0766 16.5596 0.5344 -0.4452

Report data Creative Commons License
This HTML file Creative Commons License