GENERAL INFO

Title: 000249002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34N2O4
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: -1153.36089654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 0.7871 -0.0183 0.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9491 -141.2565 -156.7990 0.0046 4.6169 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -1153.36094619 Eh
Zero-point correction 0.515659 Eh
Thermal correction to Energy 0.542280 Eh
Thermal correction to Enthalpy 0.543225 Eh
Thermal correction to Gibbs Free Energy 0.457312 Eh
Sum of electronic and zero-point Energies -1152.845287 Eh
Sum of electronic and thermal Energies -1152.818666 Eh
Sum of electronic and thermal Enthalpies -1152.817722 Eh
Sum of electronic and thermal Free Energies -1152.903634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0257 0.7878 -0.0240 0.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0157 -141.1010 -157.7327 -0.0173 -1.6815 0.0155

Report data Creative Commons License
This HTML file Creative Commons License