GENERAL INFO

Title: 000261965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O4
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: -1034.34737084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1311 0.0657 0.1973 0.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3425 -130.1964 -138.7696 2.4758 -8.3916 -9.3150

JOB |

Energies

Energy Value Units
SCF Done: -1034.34727440 Eh
Zero-point correction 0.401552 Eh
Thermal correction to Energy 0.427338 Eh
Thermal correction to Enthalpy 0.428283 Eh
Thermal correction to Gibbs Free Energy 0.343138 Eh
Sum of electronic and zero-point Energies -1033.945722 Eh
Sum of electronic and thermal Energies -1033.919936 Eh
Sum of electronic and thermal Enthalpies -1033.918992 Eh
Sum of electronic and thermal Free Energies -1034.004137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1361 -0.1231 -0.1633 0.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4275 -135.8555 -134.0004 0.3565 7.8710 -9.8438

Report data Creative Commons License
This HTML file Creative Commons License