GENERAL INFO

Title: 000082071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1111.15271750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5428 1.6248 3.3093 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3776 -101.7173 -108.2434 4.2017 -1.9346 -6.6657

JOB |

Energies

Energy Value Units
SCF Done: -1111.15273329 Eh
Zero-point correction 0.326871 Eh
Thermal correction to Energy 0.349198 Eh
Thermal correction to Enthalpy 0.350142 Eh
Thermal correction to Gibbs Free Energy 0.271601 Eh
Sum of electronic and zero-point Energies -1110.825863 Eh
Sum of electronic and thermal Energies -1110.803535 Eh
Sum of electronic and thermal Enthalpies -1110.802591 Eh
Sum of electronic and thermal Free Energies -1110.881132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6081 -1.6637 -3.2578 3.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6667 -101.3297 -108.5447 -4.3722 1.9192 -6.8857

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