GENERAL INFO

Title: 000290158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O10
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: -1523.35724628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8498 0.0081 1.0449 1.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5849 -150.1300 -184.1645 28.6332 10.2891 15.7910

JOB |

Energies

Energy Value Units
SCF Done: -1523.35725790 Eh
Zero-point correction 0.429736 Eh
Thermal correction to Energy 0.462779 Eh
Thermal correction to Enthalpy 0.463724 Eh
Thermal correction to Gibbs Free Energy 0.358199 Eh
Sum of electronic and zero-point Energies -1522.927522 Eh
Sum of electronic and thermal Energies -1522.894478 Eh
Sum of electronic and thermal Enthalpies -1522.893534 Eh
Sum of electronic and thermal Free Energies -1522.999059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7296 0.1430 1.1211 1.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6011 -157.3689 -186.8391 31.3851 8.8442 10.6158

Report data Creative Commons License
This HTML file Creative Commons License