GENERAL INFO

Title: 000001041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 14 P 3
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: -2273.56506080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9869 0.4573 -5.5165 7.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5221 -143.6952 -142.8926 36.3423 4.7715 -6.6326

JOB |

Energies

Energy Value Units
SCF Done: -2273.56504231 Eh
Zero-point correction 0.224168 Eh
Thermal correction to Energy 0.250588 Eh
Thermal correction to Enthalpy 0.251532 Eh
Thermal correction to Gibbs Free Energy 0.166794 Eh
Sum of electronic and zero-point Energies -2273.340875 Eh
Sum of electronic and thermal Energies -2273.314455 Eh
Sum of electronic and thermal Enthalpies -2273.313510 Eh
Sum of electronic and thermal Free Energies -2273.398249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5653 -1.0590 5.7918 7.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3175 -136.5714 -141.0493 -30.3134 -2.1739 5.4815

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