GENERAL INFO

Title: 000105435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 4 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: -877.816366388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -3.6399 0.8038 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3450 -76.8177 -79.3457 11.5970 -4.8579 1.5903

JOB |

Energies

Energy Value Units
SCF Done: -877.816422121 Eh
Zero-point correction 0.192397 Eh
Thermal correction to Energy 0.205820 Eh
Thermal correction to Enthalpy 0.206764 Eh
Thermal correction to Gibbs Free Energy 0.149885 Eh
Sum of electronic and zero-point Energies -877.624025 Eh
Sum of electronic and thermal Energies -877.610602 Eh
Sum of electronic and thermal Enthalpies -877.609658 Eh
Sum of electronic and thermal Free Energies -877.666537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 -3.6299 0.8450 3.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5411 -79.3906 -77.8963 -11.6496 -0.4039 -0.8886

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