GENERAL INFO

Title: 000071528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.86466485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1129 5.0560 -0.8284 19.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3367 -128.6249 -129.7035 5.8764 0.3552 6.4385

JOB |

Energies

Energy Value Units
SCF Done: -1131.86458157 Eh
Zero-point correction 0.439294 Eh
Thermal correction to Energy 0.464830 Eh
Thermal correction to Enthalpy 0.465775 Eh
Thermal correction to Gibbs Free Energy 0.382214 Eh
Sum of electronic and zero-point Energies -1131.425287 Eh
Sum of electronic and thermal Energies -1131.399751 Eh
Sum of electronic and thermal Enthalpies -1131.398807 Eh
Sum of electronic and thermal Free Energies -1131.482368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6251 5.0916 1.2806 19.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
5.4118 -126.4193 -131.5455 -5.5807 -2.2933 -6.0038

Report data Creative Commons License
This HTML file Creative Commons License