GENERAL INFO

Title: 000170573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 5 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: -952.955726897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1580 1.1500 3.8746 4.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3834 -72.7375 -89.6971 -5.1312 -0.2689 1.5630

JOB |

Energies

Energy Value Units
SCF Done: -952.955694408 Eh
Zero-point correction 0.192582 Eh
Thermal correction to Energy 0.208260 Eh
Thermal correction to Enthalpy 0.209204 Eh
Thermal correction to Gibbs Free Energy 0.147342 Eh
Sum of electronic and zero-point Energies -952.763112 Eh
Sum of electronic and thermal Energies -952.747435 Eh
Sum of electronic and thermal Enthalpies -952.746490 Eh
Sum of electronic and thermal Free Energies -952.808352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9219 0.8745 -3.8401 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9539 -73.9863 -90.8048 -2.8811 0.3594 -1.4209

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