GENERAL INFO

Title: 000131548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 1 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: -978.256768116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7994 8.4751 -3.6821 17.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9807 -92.7613 -116.5599 21.7458 -5.2040 4.6463

JOB |

Energies

Energy Value Units
SCF Done: -978.256750205 Eh
Zero-point correction 0.378534 Eh
Thermal correction to Energy 0.400910 Eh
Thermal correction to Enthalpy 0.401854 Eh
Thermal correction to Gibbs Free Energy 0.324296 Eh
Sum of electronic and zero-point Energies -977.878216 Eh
Sum of electronic and thermal Energies -977.855841 Eh
Sum of electronic and thermal Enthalpies -977.854896 Eh
Sum of electronic and thermal Free Energies -977.932454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6539 -7.9908 4.2212 16.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5242 -94.2433 -116.0946 -18.4310 6.6363 4.1631

Report data Creative Commons License
This HTML file Creative Commons License