GENERAL INFO

Title: 000135095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 O 10 P 1
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: -1754.46833138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5009 -4.6836 2.0528 5.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3979 -190.1551 -181.1766 14.1295 6.5339 15.1305

JOB |

Energies

Energy Value Units
SCF Done: -1754.46844019 Eh
Zero-point correction 0.406245 Eh
Thermal correction to Energy 0.438962 Eh
Thermal correction to Enthalpy 0.439906 Eh
Thermal correction to Gibbs Free Energy 0.338398 Eh
Sum of electronic and zero-point Energies -1754.062195 Eh
Sum of electronic and thermal Energies -1754.029478 Eh
Sum of electronic and thermal Enthalpies -1754.028534 Eh
Sum of electronic and thermal Free Energies -1754.130042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0494 2.5524 -1.8683 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0770 -150.8676 -179.0925 -15.9476 6.6114 16.3510

Report data Creative Commons License
This HTML file Creative Commons License