GENERAL INFO

Title: 000268808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O4
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: -1072.38982238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9421 0.2659 1.2836 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3886 -140.9241 -130.7805 -8.3536 1.8191 -8.6002

JOB |

Energies

Energy Value Units
SCF Done: -1072.38969757 Eh
Zero-point correction 0.413228 Eh
Thermal correction to Energy 0.435414 Eh
Thermal correction to Enthalpy 0.436358 Eh
Thermal correction to Gibbs Free Energy 0.361243 Eh
Sum of electronic and zero-point Energies -1071.976469 Eh
Sum of electronic and thermal Energies -1071.954284 Eh
Sum of electronic and thermal Enthalpies -1071.953340 Eh
Sum of electronic and thermal Free Energies -1072.028454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9336 0.1368 -1.3169 2.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8704 -139.3798 -131.8065 7.9809 0.9053 9.2166

Report data Creative Commons License
This HTML file Creative Commons License