GENERAL INFO

Title: 000000734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1600.81760754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2299 1.9790 0.8089 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2464 -132.6524 -114.4857 -8.5620 5.3134 3.8867

JOB |

Energies

Energy Value Units
SCF Done: -1600.81750266 Eh
Zero-point correction 0.298789 Eh
Thermal correction to Energy 0.323797 Eh
Thermal correction to Enthalpy 0.324741 Eh
Thermal correction to Gibbs Free Energy 0.240867 Eh
Sum of electronic and zero-point Energies -1600.518714 Eh
Sum of electronic and thermal Energies -1600.493705 Eh
Sum of electronic and thermal Enthalpies -1600.492761 Eh
Sum of electronic and thermal Free Energies -1600.576636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4354 1.8896 0.6764 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8694 -132.9764 -115.1431 -9.3201 5.3139 6.1070

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