GENERAL INFO

Title: 000032166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1018.29215807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6641 -3.2573 0.6328 4.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7999 -129.3403 -138.3469 -0.2374 1.6700 -2.0929

JOB |

Energies

Energy Value Units
SCF Done: -1018.29219140 Eh
Zero-point correction 0.413434 Eh
Thermal correction to Energy 0.438993 Eh
Thermal correction to Enthalpy 0.439937 Eh
Thermal correction to Gibbs Free Energy 0.354082 Eh
Sum of electronic and zero-point Energies -1017.878758 Eh
Sum of electronic and thermal Energies -1017.853199 Eh
Sum of electronic and thermal Enthalpies -1017.852255 Eh
Sum of electronic and thermal Free Energies -1017.938109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8814 3.0830 -0.5471 4.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9519 -129.7213 -138.4667 -1.4859 -1.2486 -1.7754

Report data Creative Commons License
This HTML file Creative Commons License