GENERAL INFO

Title: 000032168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 5
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: -1092.23180765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4891 2.4538 -1.1912 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1126 -129.9040 -134.8790 -5.9437 8.3310 -0.5650

JOB |

Energies

Energy Value Units
SCF Done: -1092.23174356 Eh
Zero-point correction 0.397835 Eh
Thermal correction to Energy 0.422342 Eh
Thermal correction to Enthalpy 0.423286 Eh
Thermal correction to Gibbs Free Energy 0.338864 Eh
Sum of electronic and zero-point Energies -1091.833908 Eh
Sum of electronic and thermal Energies -1091.809402 Eh
Sum of electronic and thermal Enthalpies -1091.808457 Eh
Sum of electronic and thermal Free Energies -1091.892880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2986 -2.8799 -0.6623 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8829 -128.2230 -135.7462 -8.1088 -6.3509 -0.4737

Report data Creative Commons License
This HTML file Creative Commons License