GENERAL INFO

Title: 000192376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 O 12 P 3
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: -2158.96409523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7434 1.6364 -3.6660 4.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6196 -143.9596 -149.2194 -8.7754 0.9164 -0.2262

JOB |

Energies

Energy Value Units
SCF Done: -2158.96411130 Eh
Zero-point correction 0.174767 Eh
Thermal correction to Energy 0.198542 Eh
Thermal correction to Enthalpy 0.199486 Eh
Thermal correction to Gibbs Free Energy 0.121119 Eh
Sum of electronic and zero-point Energies -2158.789345 Eh
Sum of electronic and thermal Energies -2158.765569 Eh
Sum of electronic and thermal Enthalpies -2158.764625 Eh
Sum of electronic and thermal Free Energies -2158.842992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5756 0.6555 -3.4783 4.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3647 -148.2411 -148.5403 3.3226 0.2714 0.5569

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