GENERAL INFO

Title: 000190874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 8
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: -1279.67286145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3314 -0.1330 2.8101 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1838 -149.1231 -153.7409 -13.4243 2.8085 8.6623

JOB |

Energies

Energy Value Units
SCF Done: -1279.67285964 Eh
Zero-point correction 0.403122 Eh
Thermal correction to Energy 0.430323 Eh
Thermal correction to Enthalpy 0.431268 Eh
Thermal correction to Gibbs Free Energy 0.341224 Eh
Sum of electronic and zero-point Energies -1279.269737 Eh
Sum of electronic and thermal Energies -1279.242536 Eh
Sum of electronic and thermal Enthalpies -1279.241592 Eh
Sum of electronic and thermal Free Energies -1279.331635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 1.2923 -2.5145 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6719 -142.9537 -161.1044 9.6772 7.0061 -3.3651

Report data Creative Commons License
This HTML file Creative Commons License