GENERAL INFO

Title: 000270092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25O6P
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: -1415.84500251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1865 3.3115 -1.3574 3.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5578 -137.3970 -143.3172 -10.9289 0.5441 4.9137

JOB |

Energies

Energy Value Units
SCF Done: -1415.84496003 Eh
Zero-point correction 0.388354 Eh
Thermal correction to Energy 0.414797 Eh
Thermal correction to Enthalpy 0.415741 Eh
Thermal correction to Gibbs Free Energy 0.328623 Eh
Sum of electronic and zero-point Energies -1415.456606 Eh
Sum of electronic and thermal Energies -1415.430163 Eh
Sum of electronic and thermal Enthalpies -1415.429219 Eh
Sum of electronic and thermal Free Energies -1415.516337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 2.9735 -2.0360 3.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8266 -137.2255 -144.6035 -10.8975 5.6401 3.2497

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