GENERAL INFO

Title: 000164735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 13 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: -1935.16013499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 -1.0482 5.8425 5.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8407 -134.4126 -155.5357 -10.6303 2.8667 12.2372

JOB |

Energies

Energy Value Units
SCF Done: -1935.16011448 Eh
Zero-point correction 0.264742 Eh
Thermal correction to Energy 0.290166 Eh
Thermal correction to Enthalpy 0.291110 Eh
Thermal correction to Gibbs Free Energy 0.209943 Eh
Sum of electronic and zero-point Energies -1934.895373 Eh
Sum of electronic and thermal Energies -1934.869948 Eh
Sum of electronic and thermal Enthalpies -1934.869004 Eh
Sum of electronic and thermal Free Energies -1934.950171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -2.2124 5.5078 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6285 -147.2522 -149.8782 -13.3926 -3.8256 11.2237

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