GENERAL INFO

Title: 000148806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1166.97657780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7839 -1.9736 5.6483 8.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0647 -159.3064 -143.4723 -10.1420 -8.6928 8.4402

JOB |

Energies

Energy Value Units
SCF Done: -1166.97653778 Eh
Zero-point correction 0.451674 Eh
Thermal correction to Energy 0.480222 Eh
Thermal correction to Enthalpy 0.481166 Eh
Thermal correction to Gibbs Free Energy 0.389029 Eh
Sum of electronic and zero-point Energies -1166.524864 Eh
Sum of electronic and thermal Energies -1166.496316 Eh
Sum of electronic and thermal Enthalpies -1166.495372 Eh
Sum of electronic and thermal Free Energies -1166.587509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9886 -6.6579 0.2061 8.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6068 -150.6919 -153.1627 -9.9101 -8.6560 13.6708

Report data Creative Commons License
This HTML file Creative Commons License