GENERAL INFO

Title: 000084370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 2 O 3
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: -961.948448996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0831 -1.5117 0.3801 15.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9990 -106.3387 -122.6923 -8.3678 -0.4416 13.5534

JOB |

Energies

Energy Value Units
SCF Done: -961.948413884 Eh
Zero-point correction 0.454826 Eh
Thermal correction to Energy 0.479338 Eh
Thermal correction to Enthalpy 0.480282 Eh
Thermal correction to Gibbs Free Energy 0.396637 Eh
Sum of electronic and zero-point Energies -961.493588 Eh
Sum of electronic and thermal Energies -961.469076 Eh
Sum of electronic and thermal Enthalpies -961.468132 Eh
Sum of electronic and thermal Free Energies -961.551777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5083 1.7565 -0.1762 15.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4553 -106.2853 -122.4389 9.5032 0.8845 13.8044

Report data Creative Commons License
This HTML file Creative Commons License