GENERAL INFO

Title: 000170271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 8 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: -1331.79130784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2093 0.0867 -0.7366 2.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6238 -126.3028 -110.8069 17.7903 11.5765 -3.3267

JOB |

Energies

Energy Value Units
SCF Done: -1331.79127788 Eh
Zero-point correction 0.249081 Eh
Thermal correction to Energy 0.271509 Eh
Thermal correction to Enthalpy 0.272453 Eh
Thermal correction to Gibbs Free Energy 0.193011 Eh
Sum of electronic and zero-point Energies -1331.542197 Eh
Sum of electronic and thermal Energies -1331.519769 Eh
Sum of electronic and thermal Enthalpies -1331.518825 Eh
Sum of electronic and thermal Free Energies -1331.598267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2178 -0.3472 -0.6240 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0461 -122.4405 -110.0951 17.7923 -12.4467 2.1426

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