GENERAL INFO

Title: 000194332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 14 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: -2049.55138588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5201 -0.4523 4.0151 5.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7850 -153.9199 -171.4342 4.5570 29.0617 -8.5065

JOB |

Energies

Energy Value Units
SCF Done: -2049.55148992 Eh
Zero-point correction 0.296801 Eh
Thermal correction to Energy 0.324500 Eh
Thermal correction to Enthalpy 0.325444 Eh
Thermal correction to Gibbs Free Energy 0.238368 Eh
Sum of electronic and zero-point Energies -2049.254689 Eh
Sum of electronic and thermal Energies -2049.226990 Eh
Sum of electronic and thermal Enthalpies -2049.226045 Eh
Sum of electronic and thermal Free Energies -2049.313122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8813 0.0858 3.6940 5.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7838 -153.8015 -158.4379 6.9368 23.8047 -0.7228

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