GENERAL INFO

Title: 000088987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 5 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: -1374.46614654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7164 -0.0019 0.2815 1.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9262 -98.7174 -103.6325 -3.0068 -3.9511 0.5853

JOB |

Energies

Energy Value Units
SCF Done: -1374.46610283 Eh
Zero-point correction 0.281398 Eh
Thermal correction to Energy 0.302962 Eh
Thermal correction to Enthalpy 0.303906 Eh
Thermal correction to Gibbs Free Energy 0.227647 Eh
Sum of electronic and zero-point Energies -1374.184705 Eh
Sum of electronic and thermal Energies -1374.163141 Eh
Sum of electronic and thermal Enthalpies -1374.162196 Eh
Sum of electronic and thermal Free Energies -1374.238456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 -0.2291 -0.4195 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6518 -103.6054 -100.2567 -4.0729 -3.2141 -0.8941

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