GENERAL INFO

Title: 000008556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 8 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: -1709.28210787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2282 -2.2980 0.8464 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9803 -141.2081 -126.2030 12.4372 -4.4460 7.8348

JOB |

Energies

Energy Value Units
SCF Done: -1709.28207113 Eh
Zero-point correction 0.221794 Eh
Thermal correction to Energy 0.244913 Eh
Thermal correction to Enthalpy 0.245858 Eh
Thermal correction to Gibbs Free Energy 0.167347 Eh
Sum of electronic and zero-point Energies -1709.060277 Eh
Sum of electronic and thermal Energies -1709.037158 Eh
Sum of electronic and thermal Enthalpies -1709.036213 Eh
Sum of electronic and thermal Free Energies -1709.114724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4018 2.2530 0.6825 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9565 -139.3725 -125.1436 13.3427 4.0830 -6.0674

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