GENERAL INFO

Title: 000053698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -1034.35395001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 -4.1135 2.4758 4.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9310 -150.1867 -140.5114 6.3872 1.1948 1.3730

JOB |

Energies

Energy Value Units
SCF Done: -1034.35395836 Eh
Zero-point correction 0.402558 Eh
Thermal correction to Energy 0.427569 Eh
Thermal correction to Enthalpy 0.428513 Eh
Thermal correction to Gibbs Free Energy 0.343677 Eh
Sum of electronic and zero-point Energies -1033.951400 Eh
Sum of electronic and thermal Energies -1033.926390 Eh
Sum of electronic and thermal Enthalpies -1033.925446 Eh
Sum of electronic and thermal Free Energies -1034.010281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9092 2.6976 -0.7247 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0958 -130.1376 -141.6773 15.1194 1.6962 -1.8730

Report data Creative Commons License
This HTML file Creative Commons License