GENERAL INFO

Title: 000122574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 7 P 2
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: -1637.65179112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1697 -1.5085 0.0486 1.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6158 -130.9990 -125.3505 -6.1595 -1.2139 3.1185

JOB |

Energies

Energy Value Units
SCF Done: -1637.65165313 Eh
Zero-point correction 0.284525 Eh
Thermal correction to Energy 0.309777 Eh
Thermal correction to Enthalpy 0.310722 Eh
Thermal correction to Gibbs Free Energy 0.227779 Eh
Sum of electronic and zero-point Energies -1637.367128 Eh
Sum of electronic and thermal Energies -1637.341876 Eh
Sum of electronic and thermal Enthalpies -1637.340931 Eh
Sum of electronic and thermal Free Energies -1637.423875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7697 0.7054 -0.1351 1.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1498 -132.9727 -126.4355 0.0682 3.0829 3.8350

Report data Creative Commons License
This HTML file Creative Commons License