GENERAL INFO

Title: 000050162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.35671898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4464 0.1497 2.0887 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3980 -115.5438 -125.9538 8.7554 -6.3644 -1.4655

JOB |

Energies

Energy Value Units
SCF Done: -1012.35664918 Eh
Zero-point correction 0.386015 Eh
Thermal correction to Energy 0.409735 Eh
Thermal correction to Enthalpy 0.410679 Eh
Thermal correction to Gibbs Free Energy 0.326065 Eh
Sum of electronic and zero-point Energies -1011.970634 Eh
Sum of electronic and thermal Energies -1011.946914 Eh
Sum of electronic and thermal Enthalpies -1011.945970 Eh
Sum of electronic and thermal Free Energies -1012.030584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6188 -0.3612 1.7443 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5206 -117.5956 -124.0816 6.9140 -8.1701 -0.9749

Report data Creative Commons License
This HTML file Creative Commons License