GENERAL INFO

Title: 000050268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.78698073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5134 3.8518 -0.7945 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9759 -147.8674 -148.4622 8.5179 4.4115 -0.7241

JOB |

Energies

Energy Value Units
SCF Done: -1075.78689291 Eh
Zero-point correction 0.463229 Eh
Thermal correction to Energy 0.487861 Eh
Thermal correction to Enthalpy 0.488805 Eh
Thermal correction to Gibbs Free Energy 0.404372 Eh
Sum of electronic and zero-point Energies -1075.323664 Eh
Sum of electronic and thermal Energies -1075.299032 Eh
Sum of electronic and thermal Enthalpies -1075.298088 Eh
Sum of electronic and thermal Free Energies -1075.382520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 3.8131 0.6323 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2285 -149.9350 -148.5844 -5.3578 3.8813 1.5427

Report data Creative Commons License
This HTML file Creative Commons License