GENERAL INFO

Title: 000234675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3
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: -959.218007901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4767 0.5036 2.9960 3.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0767 -122.2489 -123.9329 -1.0685 0.4293 6.2157

JOB |

Energies

Energy Value Units
SCF Done: -959.218019230 Eh
Zero-point correction 0.399441 Eh
Thermal correction to Energy 0.423146 Eh
Thermal correction to Enthalpy 0.424090 Eh
Thermal correction to Gibbs Free Energy 0.342149 Eh
Sum of electronic and zero-point Energies -958.818578 Eh
Sum of electronic and thermal Energies -958.794873 Eh
Sum of electronic and thermal Enthalpies -958.793929 Eh
Sum of electronic and thermal Free Energies -958.875870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5380 0.6223 -2.9422 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7234 -121.8501 -124.3095 0.9403 -0.5392 -6.1600

Report data Creative Commons License
This HTML file Creative Commons License