GENERAL INFO

Title: 000206737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O3
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: -958.043782905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1299 1.0030 3.9132 4.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0778 -114.6497 -129.3735 -4.3493 5.0164 3.5583

JOB |

Energies

Energy Value Units
SCF Done: -958.043711762 Eh
Zero-point correction 0.377393 Eh
Thermal correction to Energy 0.400440 Eh
Thermal correction to Enthalpy 0.401384 Eh
Thermal correction to Gibbs Free Energy 0.319267 Eh
Sum of electronic and zero-point Energies -957.666319 Eh
Sum of electronic and thermal Energies -957.643272 Eh
Sum of electronic and thermal Enthalpies -957.642328 Eh
Sum of electronic and thermal Free Energies -957.724444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 1.8427 3.7793 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3255 -114.8509 -129.5849 -4.3962 5.0919 1.7343

Report data Creative Commons License
This HTML file Creative Commons License